SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:34:33 2013 No. of days left = 111 Empirical Formula: C27 H27 N4 O3 Dy = 62 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG EF GEO-OK SCFCRT=1.D-10 COORDINATION NUMBER= 7 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 240.13044 KCAL/MOL = 1004.70578 KJ/MOL TOTAL ENERGY = -5342.73827 EV ELECTRONIC ENERGY = -52417.37575 EV CORE-CORE REPULSION = 47074.63748 EV GRADIENT NORM = 0.15859 DIPOLE = 11.69576 DEBYE POINT GROUP: C3 NO. OF FILLED LEVELS = 88 IONIZATION POTENTIAL = 8.357460 EV HOMO LUMO ENERGIES (EV) = -8.357 -0.363 MOLECULAR WEIGHT = 618.035 COSMO AREA = 437.37 SQUARE ANGSTROMS COSMO VOLUME = 561.09 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 48 H 38 11.74321 H 52 H 46 11.26202 H 51 H 44 9.32457 SCF CALCULATIONS = 201 COMPUTATION TIME = 26.366 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG EF GEO-OK SCFCRT=1.D-10 COORDINATION NUMBER= 7 Dy -0.04361681 +1 0.05406955 +1 0.06032098 +1 3.0000 O 2.20031716 +1 0.18839170 +1 -0.03717531 +1 -1.0384 O -0.14747598 +1 -2.18964406 +1 0.18734712 +1 -1.0381 O -0.38490883 +1 0.17956071 +1 -2.16002697 +1 -1.0382 N -2.45163213 +1 0.17405604 +1 -0.50541113 +1 -0.7862 N 0.75154485 +1 2.39864457 +1 0.11821877 +1 -0.7865 N -1.39149587 +1 1.53617458 +1 1.69262328 +1 -0.5492 N 0.05115534 +1 -0.74998921 +1 2.40065058 +1 -0.7868 C 3.26884441 +1 0.84886158 +1 -0.26875487 +1 0.6832 C 4.52554964 +1 0.18995086 +1 -0.43564912 +1 -0.3324 C 5.63461224 +1 0.94089909 +1 -0.70808815 +1 -0.0216 C 5.55143194 +1 2.35461305 +1 -0.82086486 +1 -0.2926 C 4.34905045 +1 2.99356283 +1 -0.64837790 +1 -0.0298 C 3.16871632 +1 2.26733120 +1 -0.35713800 +1 -0.3799 C 1.94066038 +1 2.95297860 +1 -0.11712186 +1 0.3028 C -0.25412265 +1 3.44015513 +1 0.52768398 +1 -0.0978 C -0.81866628 +1 2.94625323 +1 1.87572116 +1 -0.1329 C -1.14184178 +1 0.05046407 +1 -3.18068152 +1 0.6831 C -0.60232146 +1 0.01480315 +1 -4.50319433 +1 -0.3324 C -1.45307424 +1 -0.15217479 +1 -5.55984763 +1 -0.0216 C -2.85317819 +1 -0.28413890 +1 -5.35826813 +1 -0.2927 C -3.37785226 +1 -0.23703979 +1 -4.09088313 +1 -0.0297 C -2.54509945 +1 -0.05858221 +1 -2.95943140 +1 -0.3799 C -3.11393322 +1 0.05333910 +1 -1.65571525 +1 0.3026 C 0.04053159 +1 -3.28066153 +1 0.82413631 +1 0.6832 C 0.01943004 +1 -4.54241434 +1 0.15411689 +1 -0.3323 C 0.25284846 +1 -5.67863816 +1 0.87706996 +1 -0.0215 C 0.50845950 +1 -5.61797880 +1 2.27329463 +1 -0.2927 C 0.51659179 +1 -4.40961889 +1 2.92405460 +1 -0.0297 C 0.27388776 +1 -3.20072499 +1 2.22740850 +1 -0.3801 C 0.22195540 +1 -1.96075049 +1 2.93123503 +1 0.3027 C -2.84786446 +1 1.76563350 +1 1.27252944 +1 -0.1328 C -3.39504949 +1 0.47581270 +1 0.62709385 +1 -0.0978 C -1.48790389 +1 0.97384696 +1 3.11553183 +1 -0.1328 C -0.15714070 +1 0.28188143 +1 3.47567656 +1 -0.0978 H 4.54606155 +1 -0.89213875 +1 -0.34680456 +1 0.1832 H 6.60673588 +1 0.46572930 +1 -0.84746009 +1 0.1441 H 6.45227050 +1 2.91525944 +1 -1.04617604 +1 0.1556 H 4.29046858 +1 4.07858543 +1 -0.73709787 +1 0.1331 H 2.03748903 +1 4.05920726 +1 -0.10773778 +1 0.1184 H -1.03680669 +1 3.50475821 +1 -0.25786589 +1 0.1552 H 0.16502852 +1 4.45758176 +1 0.64068331 +1 0.1329 H 0.01141902 +1 2.89766922 +1 2.61461328 +1 0.1578 H -1.56824570 +1 3.65130713 +1 2.27551556 +1 0.1286 H 0.47331492 +1 0.11402479 +1 -4.61452412 +1 0.1832 H -1.07015146 +1 -0.19034869 +1 -6.58072659 +1 0.1440 H -3.49507983 +1 -0.42350090 +1 -6.22147336 +1 0.1556 H -4.45293275 +1 -0.33987523 +1 -3.94163103 +1 0.1331 H -4.22438262 +1 0.06411226 +1 -1.64886405 +1 0.1184 H -0.17456330 +1 -4.54555619 +1 -0.91432552 +1 0.1832 H 0.25010157 +1 -6.65600035 +1 0.39227867 +1 0.1441 H 0.69733400 +1 -6.54091564 +1 2.81102075 +1 0.1556 H 0.71435009 +1 -4.36860482 +1 3.99544933 +1 0.1331 H 0.30973695 +1 -2.06504111 +1 4.03333070 +1 0.1184 H -2.87393144 +1 2.58208479 +1 0.51750704 +1 0.1578 H -3.47973948 +1 2.08620675 +1 2.11915442 +1 0.1286 H -3.38869220 +1 -0.38282726 +1 1.33168727 +1 0.1552 H -4.44660422 +1 0.62219077 +1 0.31657547 +1 0.1329 H -2.30269465 +1 0.21704472 +1 3.14251511 +1 0.1578 H -1.74415627 +1 1.75296704 +1 3.85452038 +1 0.1286 H 0.70119670 +1 0.98669787 +1 3.46126648 +1 0.1552 H -0.20856536 +1 -0.13239295 +1 4.50004917 +1 0.1329