How to use MOPAC 2009
How to run lanthanide complexes Sparkle calculations with MOPAC2009
To run a Sparkle calculation in MOPAC 2009, create a data-file with extension .mop which describes a molecular system and specifies the type of calculation that is to be carried out.
The lanthanide sparkles are represented by their respective element symbols like any atom in MOPAC.
Sparkles are overall neutral species
When one uses a lanthanide as an element symbol in MOPAC2009, one is actually introducing an “overall neutral species” in the calculation, that is: a +3 charged sparkle plus three electrons which will be donated to the molecular orbitals of the organic part of the complex. If the whole complex is charged, then this must be indicated with the appropriate CHARGE keyword.
For a Sparkle/AM1 calculation, use the keywords AM1 and SPARKLE in the keyword line.
For a Sparkle/PM3 calculation, use the keywords PM3 and SPARKLE in the keyword line.
For a Sparkle/PM6 calculation, use the keyword SPARKLE in the keyword line.
Command MOPAC to run the calculation using that data-file.
Get the desired output on the system from the output files created by MOPAC. MOPAC2007 output files with extension .arc may be confused with some types of compressed files in some Windows systems. Be sure to open them with notepad, or a similar text editor.
MOPAC2009 Input (.mop) and output (.arc) files input and output files for the sample complex[Eu(TREN-1,2-HOIQO)(H2O)2] are provided in the other tabs.
AM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD Eu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0.0000 O 2.40130002 +1 0.0000000 +0 0.0000000 +0 1 0 0 0.0000 O 2.41329998 +1 73.3188915 +1 0.0000000 +0 1 2 0 0.0000 O 2.41560004 +1 136.1522283 +1 -148.2264506 +1 1 2 3 0.0000 O 2.42759994 +1 75.8189429 +1 -83.0164816 +1 1 2 3 0.0000 O 2.44019999 +1 140.7590793 +1 83.3544198 +1 1 2 3 0.0000 O 2.45150000 +1 71.2951000 +1 75.1987247 +1 1 2 3 0.0000 O 2.47349995 +1 134.0083389 +1 -35.3091509 +1 1 2 3 0.0000 O 2.48696113 +1 68.6581933 +1 -162.4015166 +1 1 2 3 0.0000 O 2.16879997 +1 65.0434958 +1 -94.6734992 +1 9 1 2 0.0000 H 0.81019999 +1 122.2530042 +1 147.1422008 +1 7 1 2 0.0000 H 0.68950001 +1 133.2503003 +1 147.0356821 +1 2 1 3 0.0000 H 0.57640000 +1 113.5800958 +1 178.4175086 +1 3 1 2 0.0000 H 0.98329994 +1 113.9415004 +1 -43.0679040 +1 4 1 2 0.0000 H 0.96950005 +1 115.1860977 +1 -30.3621968 +1 8 1 2 0.0000 H 0.87250004 +1 114.9867978 +1 -35.6161987 +1 6 1 2 0.0000 O 2.17550006 +1 60.5321004 +1 176.0864888 +1 10 9 1 0.0000 H 0.80340008 +1 132.9935008 +1 152.8898929 +1 5 1 2 0.0000 H 0.69780005 +1 115.9063097 +1 -22.2332976 +1 5 1 2 0.0000 N 1.21980000 +1 29.7419988 +1 -0.6267995 +1 17 10 9 0.0000 C 1.43720000 +1 130.4953009 +1 -38.3812999 +1 7 1 2 0.0000 H 0.98000002 +1 105.8232022 +1 175.4479078 +1 21 7 1 0.0000 C 1.52600003 +1 110.5825972 +1 60.4642067 +1 21 7 1 0.0000 H 0.94309999 +1 106.1633985 +1 167.3183064 +1 23 21 7 0.0000 H 0.92780002 +1 113.8997972 +1 60.2373136 +1 23 21 7 0.0000 C 1.45340000 +1 130.7516023 +1 -34.8440004 +1 2 1 3 0.0000 H 0.90689997 +1 107.2520028 +1 173.0989738 +1 26 2 1 0.0000 C 1.51440001 +1 108.6626981 +1 59.0992716 +1 26 2 1 0.0000 H 0.88159993 +1 108.0089016 +1 166.0105842 +1 28 26 2 0.0000 H 1.17030006 +1 114.2617003 +1 51.3837852 +1 28 26 2 0.0000 C 1.44899997 +1 130.0770051 +1 35.0870969 +1 3 1 2 0.0000 H 0.91129993 +1 108.3071080 +1 179.4605259 +1 31 3 1 0.0000 C 1.50980008 +1 109.6185956 +1 64.6887254 +1 31 3 1 0.0000 H 1.11140004 +1 105.7827986 +1 175.1525585 +1 33 31 3 0.0000 H 0.97669999 +1 106.7832982 +1 51.7856672 +1 33 31 3 0.0000 C 1.46529999 +1 129.7398984 +1 174.6964004 +1 4 1 2 0.0000 H 0.88299993 +1 105.4104008 +1 177.8830777 +1 36 4 1 0.0000 C 1.51180001 +1 109.0380987 +1 -63.6419240 +1 36 4 1 0.0000 H 0.94920003 +1 110.9939003 +1 -57.3032390 +1 38 36 4 0.0000 H 1.02760006 +1 109.8511971 +1 -163.7475376 +1 38 36 4 0.0000 C 1.45909999 +1 129.4521028 +1 -175.0250988 +1 8 1 2 0.0000 H 1.05990001 +1 115.5030038 +1 174.2325780 +1 41 8 1 0.0000 C 1.52400004 +1 109.1722977 +1 -63.1240218 +1 41 8 1 0.0000 H 0.84029998 +1 108.2275005 +1 -49.8496493 +1 43 41 8 0.0000 H 0.82710001 +1 119.6902968 +1 -174.4842481 +1 43 41 8 0.0000 C 1.47269998 +1 129.4425016 +1 -178.2413011 +1 6 1 2 0.0000 H 1.11550003 +1 102.4762006 +1 -169.7391991 +1 46 6 1 0.0000 C 1.50609995 +1 109.2705025 +1 -59.7492956 +1 46 6 1 0.0000 H 0.86069997 +1 108.1042026 +1 -52.7226149 +1 48 46 6 0.0000 H 0.96759999 +1 107.3805997 +1 -167.9254222 +1 48 46 6 0.0000
******************************************************************************* ** Site#: 6270 For non-commercial use only Version 9.265L ** ******************************************************************************* ** Cite this work as: MOPAC2009, James J. P. Stewart, Stewart Computational ** ** Chemistry, Version 9.265L web: OpenMOPAC.net ** ******************************************************************************* ** ** ** MOPAC2009 ** ** ** ******************************************************************************* AM1 CALCULATION RESULTS ******************************************************************************* * CALCULATION DONE: Thu Oct 1 11:09:10 2009 * * AM1 - The AM1 Hamiltonian to be used * SPARKLE - Use SPARKLES when they exist. * * * * CHARGE ON SYSTEM = 2 * * * * XYZ - CARTESIAN COORDINATE SYSTEM TO BE USED * BFGS - USE THE BFGS GEOMETRY OPTIMIZER * T= - A TIME OF 172800.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 7200.000 SECONDS * GNORM= - EXIT WHEN GRADIENT NORM DROPS BELOW .250 ******************************************************************************* AM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu 0.00000000 * 0.00000000 * 0.00000000 * 2 O 2.40130002 * 0.00000000 * 0.00000000 * 3 O 0.69272495 * 2.31174154 * 0.00000000 * 4 O -1.74208941 * -1.42261241 * 0.88114810 * 5 O 0.59473008 * 0.28616239 * 2.33616110 * 6 O -1.88991756 * 0.17864001 * -1.53325646 * 7 O 0.78618133 * 0.59319981 * -2.24496885 * 8 O -1.71849639 * 1.45177465 * 1.02826190 * 9 O 0.90508214 * -2.20800854 * 0.70035724 * 10 O 0.42283274 * -2.04366622 * -1.40775102 * 11 H 0.37967013 * 0.38556078 * -2.91434072 * 12 H 2.87373633 * -0.42135843 * 0.27326044 * 13 H 0.25306359 * 2.68419559 * -0.01458884 * 14 H -1.57504704 * -2.38328202 * 0.75430366 * 15 H -1.46067681 * 1.86680515 * 1.86564419 * 16 H -1.76867051 * 0.72069655 * -2.20610873 * 17 O 1.34378762 * -3.86708382 * -0.65955928 * 18 H 0.22181608 * 0.63212104 * 2.95801273 * 19 H 1.23272418 * 0.06905574 * 2.51713941 * 20 N 0.91123357 * -2.74292616 * -0.46700128 * 21 C 1.89697846 * 1.40491868 * -2.66064429 * 22 H 1.92354894 * 1.34108184 * -3.63820191 * 23 C 3.21040236 * 0.81825332 * -2.15131384 * 24 H 3.89675095 * 1.27038267 * -2.61385276 * 25 H 3.38320486 * -0.03979322 * -2.45906099 * 26 C 3.35005184 * 0.90361758 * -0.62906027 * 27 H 4.17698273 * 0.66965138 * -0.33938343 * 28 C 3.10820801 * 2.30305163 * -0.10322445 * 29 H 3.80084637 * 2.80117110 * -0.32536746 * 30 H 3.07858663 * 2.37966562 * 1.06418940 * 31 C 1.82958937 * 2.94494796 * -0.63733023 * 32 H 1.80311696 * 3.83633627 * -0.44973049 * 33 C 1.69270438 * 2.84098678 * -2.13731385 * 34 H 2.54281775 * 3.41933752 * -2.55924717 * 35 H 0.80436553 * 3.17809990 * -2.36348129 * 36 C -3.19488073 * -1.23160512 * 0.88534922 * 37 H -3.52615009 * -1.95942861 * 1.25981212 * 38 C -3.52975435 * -0.01378567 * 1.71620102 * 39 H -3.19427758 * -0.10216073 * 2.59973137 * 40 H -4.52918811 * -0.01840836 * 1.95509992 * 41 C -3.16993270 * 1.30312448 * 1.04270299 * 42 H -3.69513481 * 2.00927164 * 1.63338646 * 43 C -3.69507304 * 1.37915277 * -0.38594092 * 44 H -3.36667208 * 2.06119287 * -0.75073972 * 45 H -4.51070696 * 1.37847747 * -0.52318261 * 46 C -3.33364629 * 0.17991410 * -1.24258320 * 47 H -3.78416834 * 0.08780597 * -2.25889333 * 48 C -3.70408394 * -1.10971309 * -0.55849641 * 49 H -3.41471395 * -1.76110445 * -1.04094717 * 50 H -4.66996008 * -1.16723872 * -0.55361628 * CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu 0.0000 0.0000 0.0000 2 O 2.4013 0.0000 0.0000 3 O 0.6927 2.3117 0.0000 4 O -1.7421 -1.4226 0.8811 5 O 0.5947 0.2862 2.3362 6 O -1.8899 0.1786 -1.5333 7 O 0.7862 0.5932 -2.2450 8 O -1.7185 1.4518 1.0283 9 O 0.9051 -2.2080 0.7004 10 O 0.4228 -2.0437 -1.4078 11 H 0.3797 0.3856 -2.9143 12 H 2.8737 -0.4214 0.2733 13 H 0.2531 2.6842 -0.0146 14 H -1.5750 -2.3833 0.7543 15 H -1.4607 1.8668 1.8656 16 H -1.7687 0.7207 -2.2061 17 O 1.3438 -3.8671 -0.6596 18 H 0.2218 0.6321 2.9580 19 H 1.2327 0.0691 2.5171 20 N 0.9112 -2.7429 -0.4670 21 C 1.8970 1.4049 -2.6606 22 H 1.9235 1.3411 -3.6382 23 C 3.2104 0.8183 -2.1513 24 H 3.8968 1.2704 -2.6139 25 H 3.3832 -0.0398 -2.4591 26 C 3.3501 0.9036 -0.6291 27 H 4.1770 0.6697 -0.3394 28 C 3.1082 2.3031 -0.1032 29 H 3.8008 2.8012 -0.3254 30 H 3.0786 2.3797 1.0642 31 C 1.8296 2.9449 -0.6373 32 H 1.8031 3.8363 -0.4497 33 C 1.6927 2.8410 -2.1373 34 H 2.5428 3.4193 -2.5592 35 H 0.8044 3.1781 -2.3635 36 C -3.1949 -1.2316 0.8853 37 H -3.5262 -1.9594 1.2598 38 C -3.5298 -0.0138 1.7162 39 H -3.1943 -0.1022 2.5997 40 H -4.5292 -0.0184 1.9551 41 C -3.1699 1.3031 1.0427 42 H -3.6951 2.0093 1.6334 43 C -3.6951 1.3792 -0.3859 44 H -3.3667 2.0612 -0.7507 45 H -4.5107 1.3785 -0.5232 46 C -3.3336 0.1799 -1.2426 47 H -3.7842 0.0878 -2.2589 48 C -3.7041 -1.1097 -0.5585 49 H -3.4147 -1.7611 -1.0409 50 H -4.6700 -1.1672 -0.5536 H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) N: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Eu: (AM1): R.O. FREIRE, G.B. ROCHA, A.M. SIMAS, INORG. CHEM.44 (2005) 3299. Empirical Formula: C12 H26 N O10 Eu = 50 atoms MOLECULAR POINT GROUP : C1 RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 70 Geometry optimization using BFGS CYCLE: 1 TIME: 0.149 TIME LEFT: 2.00D GRAD.: 529.136 HEAT: 191.1571 CYCLE: 2 TIME: 0.076 TIME LEFT: 2.00D GRAD.: 385.614 HEAT: 163.1718 CYCLE: 512 TIME: 0.114 TIME LEFT: 2.00D GRAD.: 0.464 HEAT: 43.09789 CYCLE: 513 TIME: 0.170 TIME LEFT: 2.00D GRAD.: 0.463 HEAT: 43.09789 NO POINT LOWER IN ENERGY THAN THE STARTING POINT COULD BE FOUND IN THE LINE MINIMIZATION CYCLE: 514 TIME: 0.195 TIME LEFT: 2.00D GRAD.: 0.463 HEAT: 43.09789 CYCLE: 515 TIME: 0.205 TIME LEFT: 2.00D GRAD.: 0.443 HEAT: 43.09785 CYCLE: 653 TIME: 0.106 TIME LEFT: 2.00D GRAD.: 0.363 HEAT: 43.01081 CYCLE: 654 TIME: 0.071 TIME LEFT: 2.00D GRAD.: 0.305 HEAT: 43.01069 TEST ON GRADIENT SATISFIED PETERS TEST SATISFIED ------------------------------------------------------------------------------- AM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ Europium complex, CCDC: FOCQOD PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED AM1 CALCULATION MOPAC2009 (Version: 9.265L) Thu Oct 1 11:10:11 2009 FINAL HEAT OF FORMATION = 43.01058 KCAL = 179.95626 KJ TOTAL ENERGY = -5329.68149 EV ELECTRONIC ENERGY = -41730.24224 EV POINT GROUP: C1 CORE-CORE REPULSION = 36400.56075 EV COSMO AREA = 315.75 SQUARE ANGSTROMS COSMO VOLUME = 411.15 CUBIC ANGSTROMS GRADIENT NORM = 0.24082 IONIZATION POTENTIAL = 17.765331 EV HOMO LUMO ENERGIES (EV) = -17.765 -5.795 NO. OF FILLED LEVELS = 70 MOLECULAR WEIGHT = 496.302 MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 29 H 50 9.90589 H 42 O 17 7.63172 H 22 H 18 6.40171 SCF CALCULATIONS = 1042 COMPUTATION TIME = 1 MINUTES AND 0.431 SECONDS ATOM CHEMICAL X Y Z NUMBER SYMBOL (ANGSTROMS) (ANGSTROMS) (ANGSTROMS) 1 Eu -0.11892609 * 0.14814436 * -0.18179245 * 2 O 2.28265605 * -0.00283098 * 0.08147742 * 3 O 0.65461402 * 2.45176259 * -0.09265773 * 4 O -1.67952843 * -1.31802227 * 0.95125613 * 5 O 0.52914601 * -0.20532120 * 2.09023169 * 6 O -2.14071495 * -0.15530778 * -1.46445717 * 7 O 1.00641723 * 0.59595557 * -2.27488334 * 8 O -1.77811179 * 1.62372226 * 0.81186859 * 9 O 0.61411330 * -2.02609325 * 0.13254050 * 10 O -0.08323793 * -1.50296210 * -1.81072948 * 11 H 0.86724659 * 0.05350848 * -3.08498435 * 12 H 2.76062172 * -0.76189850 * 0.48349560 * 13 H 0.21147280 * 3.26251655 * 0.24133612 * 14 H -1.48857788 * -2.25405799 * 1.18619397 * 15 H -1.68117693 * 2.49687941 * 1.25181314 * 16 H -2.13477092 * -0.64928751 * -2.31311988 * 17 O 1.16907599 * -3.19564738 * -1.54736420 * 18 H 0.85079374 * 0.00206677 * 2.99617777 * 19 H 0.47584705 * -1.16846376 * 2.06603898 * 20 N 0.58885324 * -2.27094416 * -1.09361970 * 21 C 2.18354609 * 1.40528771 * -2.59647078 * 22 H 2.31441119 * 1.40127243 * -3.71580906 * 23 C 3.39050124 * 0.77136522 * -1.92500872 * 24 H 4.31760314 * 1.29039966 * -2.29383095 * 25 H 3.46276525 * -0.30806505 * -2.22711322 * 26 C 3.35403244 * 0.87133468 * -0.40969938 * 27 H 4.32741104 * 0.50696656 * 0.02537489 * 28 C 3.07139367 * 2.27944090 * 0.08833317 * 29 H 4.00540585 * 2.88951298 * -0.07121314 * 30 H 2.87200302 * 2.25273064 * 1.19266549 * 31 C 1.93236574 * 2.99505651 * -0.61477710 * 32 H 1.96014816 * 4.09108293 * -0.35419914 * 33 C 1.92253225 * 2.82450417 * -2.12232723 * 34 H 2.73044640 * 3.48247384 * -2.55044553 * 35 H 0.94200392 * 3.18354138 * -2.53462341 * 36 C -3.12460026 * -1.19269652 * 1.17200429 * 37 H -3.44430738 * -2.03254076 * 1.85185773 * 38 C -3.38357598 * 0.13800044 * 1.85871031 * 39 H -2.70868733 * 0.23646090 * 2.75047844 * 40 H -4.44464075 * 0.12219066 * 2.23753242 * 41 C -3.22919845 * 1.36001507 * 0.97141023 * 42 H -3.67785014 * 2.25843245 * 1.48271137 * 43 C -3.82762729 * 1.21076310 * -0.41477669 * 44 H -3.46243776 * 2.04282164 * -1.07383864 * 45 H -4.94496134 * 1.32107911 * -0.32028593 * 46 C -3.55447814 * -0.12464233 * -1.08484801 * 47 H -4.16772636 * -0.20594401 * -2.02658927 * 48 C -3.82376414 * -1.30974745 * -0.17208419 * 49 H -3.49707139 * -2.25556181 * -0.68235913 * 50 H -4.93156076 * -1.38265847 * 0.00513449 * Empirical Formula: C12 H26 N O10 Eu = 50 atoms MOLECULAR POINT GROUP : C1 EIGENVALUES -49.81150 -47.53375 -47.47060 -45.30838 -45.12054 -44.91026 -44.78606 -44.60847 -44.24734 -43.44236 -41.66524 -41.59157 -37.50173 -37.48148 -37.44242 -37.39291 -32.10838 -30.52762 -30.48692 -30.39217 -30.37974 -27.56981 -27.41970 -27.36740 -26.50345 -26.37064 -26.23262 -26.15775 -25.87337 -25.80911 -25.69493 -25.62254 -25.39027 -24.13303 -23.79677 -23.75450 -23.45382 -23.43951 -22.97853 -22.95715 -22.70008 -22.63164 -21.97321 -21.81793 -21.59087 -21.55706 -21.29849 -21.20830 -21.13870 -19.98442 -19.85354 -19.78865 -19.71304 -19.66390 -19.62150 -19.51549 -19.47978 -19.47028 -19.37109 -19.35263 -19.33421 -19.24420 -19.05948 -19.03608 -18.42603 -18.34466 -17.89601 -17.86787 -17.79953 -17.76533 -5.79500 -4.68363 -4.56368 -4.36464 -4.01021 -3.97868 -3.88904 -3.81831 -3.36599 -3.35232 -3.27628 -3.27382 -3.27211 -3.13141 -3.12580 -2.99300 -2.98421 -2.92005 -2.91580 -2.76755 -2.71500 -2.37089 -2.34848 -2.30592 -2.29452 -2.27272 -2.25556 -2.22309 -2.17869 -1.97133 -1.95801 -1.85102 -1.83937 -1.80242 -1.79969 -1.72959 -1.69199 -1.68698 -1.67584 -1.67190 -1.42353 -1.41679 -1.37339 -1.35040 -1.26422 -1.24803 0.15431 0.81762 NET ATOMIC CHARGES AND DIPOLE CONTRIBUTIONS ATOM NO. TYPE CHARGE No. of ELECS. s-Pop p-Pop 1 Eu 3.000000 0.0000 2 O -0.583470 6.5835 1.86646 4.71701 3 O -0.599422 6.5994 1.87089 4.72853 4 O -0.580418 6.5804 1.86708 4.71334 5 O -0.608020 6.6080 1.84690 4.76112 6 O -0.585851 6.5859 1.86572 4.72013 7 O -0.588249 6.5882 1.86636 4.72189 8 O -0.598273 6.5983 1.87101 4.72727 9 O -0.747138 6.7471 1.94814 4.79900 10 O -0.722025 6.7220 1.94902 4.77301 11 H 0.311472 0.6885 0.68853 12 H 0.303382 0.6966 0.69662 13 H 0.287030 0.7130 0.71297 14 H 0.303252 0.6967 0.69675 15 H 0.286676 0.7133 0.71332 16 H 0.307626 0.6924 0.69237 17 O -0.179607 6.1796 1.94059 4.23902 18 H 0.328424 0.6716 0.67158 19 H 0.276314 0.7237 0.72369 20 N 0.659426 4.3406 1.39588 2.94469 21 C 0.064026 3.9360 1.23280 2.70317 22 H 0.152136 0.8479 0.84786 23 C -0.220722 4.2207 1.23126 2.98946 24 H 0.156084 0.8439 0.84392 25 H 0.138556 0.8614 0.86144 26 C 0.063623 3.9364 1.23404 2.70233 27 H 0.150945 0.8491 0.84905 28 C -0.213449 4.2134 1.22931 2.98414 29 H 0.161974 0.8380 0.83803 30 H 0.124931 0.8751 0.87507 31 C 0.063918 3.9361 1.23956 2.69652 32 H 0.146735 0.8533 0.85326 33 C -0.213853 4.2139 1.22921 2.98465 34 H 0.161401 0.8386 0.83860 35 H 0.128069 0.8719 0.87193 36 C 0.063434 3.9366 1.23367 2.70289 37 H 0.150013 0.8500 0.84999 38 C -0.212960 4.2130 1.22923 2.98373 39 H 0.126083 0.8739 0.87392 40 H 0.161467 0.8385 0.83853 41 C 0.063379 3.9366 1.23970 2.69692 42 H 0.146731 0.8533 0.85327 43 C -0.211491 4.2115 1.22860 2.98289 44 H 0.127176 0.8728 0.87282 45 H 0.161996 0.8380 0.83800 46 C 0.066615 3.9334 1.23293 2.70045 47 H 0.151666 0.8483 0.84833 48 C -0.222933 4.2229 1.23184 2.99109 49 H 0.138053 0.8619 0.86195 50 H 0.155267 0.8447 0.84473 DIPOLE X Y Z TOTAL POINT-CHG. -2.245 9.810 3.556 10.673 HYBRID 0.193 -0.954 0.520 1.104 SUM -2.052 8.855 4.076 9.962 CARTESIAN COORDINATES NO. ATOM X Y Z 1 Eu -0.1189 0.1481 -0.1818 2 O 2.2827 -0.0028 0.0815 3 O 0.6546 2.4518 -0.0927 4 O -1.6795 -1.3180 0.9513 5 O 0.5291 -0.2053 2.0902 6 O -2.1407 -0.1553 -1.4645 7 O 1.0064 0.5960 -2.2749 8 O -1.7781 1.6237 0.8119 9 O 0.6141 -2.0261 0.1325 10 O -0.0832 -1.5030 -1.8107 11 H 0.8672 0.0535 -3.0850 12 H 2.7606 -0.7619 0.4835 13 H 0.2115 3.2625 0.2413 14 H -1.4886 -2.2541 1.1862 15 H -1.6812 2.4969 1.2518 16 H -2.1348 -0.6493 -2.3131 17 O 1.1691 -3.1956 -1.5474 18 H 0.8508 0.0021 2.9962 19 H 0.4758 -1.1685 2.0660 20 N 0.5889 -2.2709 -1.0936 21 C 2.1835 1.4053 -2.5965 22 H 2.3144 1.4013 -3.7158 23 C 3.3905 0.7714 -1.9250 24 H 4.3176 1.2904 -2.2938 25 H 3.4628 -0.3081 -2.2271 26 C 3.3540 0.8713 -0.4097 27 H 4.3274 0.5070 0.0254 28 C 3.0714 2.2794 0.0883 29 H 4.0054 2.8895 -0.0712 30 H 2.8720 2.2527 1.1927 31 C 1.9324 2.9951 -0.6148 32 H 1.9601 4.0911 -0.3542 33 C 1.9225 2.8245 -2.1223 34 H 2.7304 3.4825 -2.5504 35 H 0.9420 3.1835 -2.5346 36 C -3.1246 -1.1927 1.1720 37 H -3.4443 -2.0325 1.8519 38 C -3.3836 0.1380 1.8587 39 H -2.7087 0.2365 2.7505 40 H -4.4446 0.1222 2.2375 41 C -3.2292 1.3600 0.9714 42 H -3.6779 2.2584 1.4827 43 C -3.8276 1.2108 -0.4148 44 H -3.4624 2.0428 -1.0738 45 H -4.9450 1.3211 -0.3203 46 C -3.5545 -0.1246 -1.0848 47 H -4.1677 -0.2059 -2.0266 48 C -3.8238 -1.3097 -0.1721 49 H -3.4971 -2.2556 -0.6824 50 H -4.9316 -1.3827 0.0051 ATOMIC ORBITAL ELECTRON POPULATIONS 1.86646 1.44806 1.44437 1.82458 1.87089 1.43709 1.44284 1.84860 1.86708 1.35459 1.42766 1.93109 1.84690 1.93491 1.33919 1.48702 1.86572 1.38249 1.82675 1.51089 1.86636 1.56487 1.63729 1.51974 1.87101 1.39964 1.48095 1.84668 1.94814 1.86708 1.88078 1.05114 1.94902 1.57852 1.54128 1.65321 0.68853 0.69662 0.71297 0.69675 0.71332 0.69237 1.94059 1.33590 1.13638 1.76673 0.67158 0.72369 1.39588 0.98012 1.00539 0.95919 1.23280 0.79866 0.87188 1.03263 0.84786 1.23126 0.99870 1.06514 0.92562 0.84392 0.86144 1.23404 0.88684 0.87110 0.94439 0.84905 1.22931 1.00585 0.95580 1.02249 0.83803 0.87507 1.23956 0.75940 1.00169 0.93544 0.85326 1.22921 1.08529 0.97151 0.92785 0.83860 0.87193 1.23367 0.72482 0.99896 0.97911 0.84999 1.22923 1.08852 0.90799 0.98722 0.87392 0.83853 1.23970 0.70779 1.01166 0.97747 0.85327 1.22860 1.06540 0.97797 0.93952 0.87282 0.83800 1.23293 0.75094 0.94603 1.00348 0.84833 1.23184 1.05467 0.99684 0.93959 0.86195 0.84473 TOTAL CPU TIME: 60.44 SECONDS == MOPAC DONE ==
SUMMARY OF AM1 CALCULATION, Site No: 6270
MOPAC2009 (Version: 9.265L)
Thu Oct 1 11:10:11 2009
Empirical Formula: C12 H26 N O10 Eu = 50 atoms
AM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
Europium complex, CCDC: FOCQOD
PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 43.01058 KCAL = 179.95626 KJ
TOTAL ENERGY = -5329.68149 EV
ELECTRONIC ENERGY = -41730.24224 EV
CORE-CORE REPULSION = 36400.56075 EV
GRADIENT NORM = 0.24082
DIPOLE = 9.96195 DEBYE POINT GROUP: C1
NO. OF FILLED LEVELS = 70
CHARGE ON SYSTEM = 2
IONIZATION POTENTIAL = 17.765331 EV
HOMO LUMO ENERGIES (EV) = -17.765 -5.795
MOLECULAR WEIGHT = 496.302
COSMO AREA = 315.75 SQUARE ANGSTROMS
COSMO VOLUME = 411.15 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 29 H 50 9.90589
H 42 O 17 7.63172
H 22 H 18 6.40171
SCF CALCULATIONS = 1042
COMPUTATION TIME = 1 MINUTES AND 0.435 SECONDS
FINAL GEOMETRY OBTAINED CHARGE
AM1 SPARKLE CHARGE=2.0 BFGS GNORM=0.25 XYZ
Europium complex, CCDC: FOCQOD
Eu -0.11892609 +1 0.14814436 +1 -0.18179245 +1 3.0000
O 2.28265605 +1 -0.00283098 +1 0.08147742 +1 -0.5835
O 0.65461402 +1 2.45176259 +1 -0.09265773 +1 -0.5994
O -1.67952843 +1 -1.31802227 +1 0.95125613 +1 -0.5804
O 0.52914601 +1 -0.20532120 +1 2.09023169 +1 -0.6080
O -2.14071495 +1 -0.15530778 +1 -1.46445717 +1 -0.5859
O 1.00641723 +1 0.59595557 +1 -2.27488334 +1 -0.5882
O -1.77811179 +1 1.62372226 +1 0.81186859 +1 -0.5983
O 0.61411330 +1 -2.02609325 +1 0.13254050 +1 -0.7471
O -0.08323793 +1 -1.50296210 +1 -1.81072948 +1 -0.7220
H 0.86724659 +1 0.05350848 +1 -3.08498435 +1 0.3115
H 2.76062172 +1 -0.76189850 +1 0.48349560 +1 0.3034
H 0.21147280 +1 3.26251655 +1 0.24133612 +1 0.2870
H -1.48857788 +1 -2.25405799 +1 1.18619397 +1 0.3033
H -1.68117693 +1 2.49687941 +1 1.25181314 +1 0.2867
H -2.13477092 +1 -0.64928751 +1 -2.31311988 +1 0.3076
O 1.16907599 +1 -3.19564738 +1 -1.54736420 +1 -0.1796
H 0.85079374 +1 0.00206677 +1 2.99617777 +1 0.3284
H 0.47584705 +1 -1.16846376 +1 2.06603898 +1 0.2763
N 0.58885324 +1 -2.27094416 +1 -1.09361970 +1 0.6594
C 2.18354609 +1 1.40528771 +1 -2.59647078 +1 0.0640
H 2.31441119 +1 1.40127243 +1 -3.71580906 +1 0.1521
C 3.39050124 +1 0.77136522 +1 -1.92500872 +1 -0.2207
H 4.31760314 +1 1.29039966 +1 -2.29383095 +1 0.1561
H 3.46276525 +1 -0.30806505 +1 -2.22711322 +1 0.1386
C 3.35403244 +1 0.87133468 +1 -0.40969938 +1 0.0636
H 4.32741104 +1 0.50696656 +1 0.02537489 +1 0.1509
C 3.07139367 +1 2.27944090 +1 0.08833317 +1 -0.2134
H 4.00540585 +1 2.88951298 +1 -0.07121314 +1 0.1620
H 2.87200302 +1 2.25273064 +1 1.19266549 +1 0.1249
C 1.93236574 +1 2.99505651 +1 -0.61477710 +1 0.0639
H 1.96014816 +1 4.09108293 +1 -0.35419914 +1 0.1467
C 1.92253225 +1 2.82450417 +1 -2.12232723 +1 -0.2139
H 2.73044640 +1 3.48247384 +1 -2.55044553 +1 0.1614
H 0.94200392 +1 3.18354138 +1 -2.53462341 +1 0.1281
C -3.12460026 +1 -1.19269652 +1 1.17200429 +1 0.0634
H -3.44430738 +1 -2.03254076 +1 1.85185773 +1 0.1500
C -3.38357598 +1 0.13800044 +1 1.85871031 +1 -0.2130
H -2.70868733 +1 0.23646090 +1 2.75047844 +1 0.1261
H -4.44464075 +1 0.12219066 +1 2.23753242 +1 0.1615
C -3.22919845 +1 1.36001507 +1 0.97141023 +1 0.0634
H -3.67785014 +1 2.25843245 +1 1.48271137 +1 0.1467
C -3.82762729 +1 1.21076310 +1 -0.41477669 +1 -0.2115
H -3.46243776 +1 2.04282164 +1 -1.07383864 +1 0.1272
H -4.94496134 +1 1.32107911 +1 -0.32028593 +1 0.1620
C -3.55447814 +1 -0.12464233 +1 -1.08484801 +1 0.0666
H -4.16772636 +1 -0.20594401 +1 -2.02658927 +1 0.1517
C -3.82376414 +1 -1.30974745 +1 -0.17208419 +1 -0.2229
H -3.49707139 +1 -2.25556181 +1 -0.68235913 +1 0.1381
H -4.93156076 +1 -1.38265847 +1 0.00513449 +1 0.1553
CCDC: FOCQOD
Aqua-nitrato-bis(cis,cis-1,3,5-trihydroxycyclohexane)-europium(iii)
