SUMMARY OF RM1 CALCULATION, Site No: 6211 MOPAC2012 (Version: 13.227L) Mon Aug 19 21:14:17 2013 No. of days left = 361 Empirical Formula: C18 H32 N11 O11 Pr = 73 atoms RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 NUMERO DE COORDENAÇÃO = 10 PETERS TEST WAS SATISFIED IN BFGS OPTIMIZATION SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -58.66562 KCAL/MOL = -245.45697 KJ/MOL TOTAL ENERGY = -8524.62752 EV ELECTRONIC ENERGY = -84468.72195 EV CORE-CORE REPULSION = 75944.09443 EV GRADIENT NORM = 0.24232 DIPOLE = 12.26019 DEBYE POINT GROUP: C1 NO. OF FILLED LEVELS = 114 IONIZATION POTENTIAL = 9.720491 EV HOMO LUMO ENERGIES (EV) = -9.720 -0.956 MOLECULAR WEIGHT = 719.426 COSMO AREA = 521.01 SQUARE ANGSTROMS COSMO VOLUME = 692.08 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 47 H 66 12.74057 H 64 H 45 11.95597 H 59 O 14 7.58627 SCF CALCULATIONS = 725 WALL-CLOCK TIME = 3 MINUTES AND 35.070 SECONDS COMPUTATION TIME = 3 MINUTES AND 47.457 SECONDS FINAL GEOMETRY OBTAINED CHARGE RM1 SPARKLE PRECISE NOINTER XYZ BFGS T=10D GNORM=0.25 + NOLOG GEO-OK SCFCRT=1.D-10 NUMERO DE COORDENAÇÃO = 10 Pr 0.02771779 +1 -0.29922910 +1 -0.16956220 +1 3.0000 O 2.52356638 +1 -0.64923319 +1 0.38979556 +1 -0.5266 O 1.50177779 +1 1.70482531 +1 0.42685410 +1 -0.6614 O 0.53655932 +1 -2.67392367 +1 0.57143887 +1 -0.6253 O 0.86687233 +1 -2.30719736 +1 -1.47025411 +1 -0.6386 O -0.25955512 +1 -0.05337957 +1 2.34162807 +1 -0.6185 O -2.04446870 +1 -0.42013338 +1 1.29987106 +1 -0.6629 O -1.81955438 +1 -2.07040990 +1 -0.64950538 +1 -0.5193 O -0.55044072 +1 2.12578132 +1 0.37414305 +1 -0.6124 N 1.69713707 +1 0.40547029 +1 -2.04215199 +1 -0.4051 N -2.02903261 +1 0.46635585 +1 -1.57315869 +1 -0.4166 O 0.83396517 +1 3.70105996 +1 0.89937486 +1 -0.2820 O 1.24435863 +1 -4.28067782 +1 -0.68346799 +1 -0.2914 O -2.11725700 +1 -0.16788110 +1 3.43986621 +1 -0.2766 N 3.49929920 +1 0.93512524 +1 -3.26717120 +1 -0.2454 N 3.60062466 +1 -0.05564577 +1 0.27783585 +1 0.2312 N 1.29049629 +1 0.56036349 +1 -3.33164361 +1 -0.1347 N 0.59981805 +1 2.56751050 +1 0.58772752 +1 0.5560 N 0.89932496 +1 -3.14104197 +1 -0.53317764 +1 0.5563 N -4.12482105 +1 0.95547794 +1 -2.20836351 +1 -0.2448 N -1.98690433 +1 1.62814556 +1 -2.28230416 +1 -0.1234 N -3.04735023 +1 -2.16495157 +1 -0.55474095 +1 0.2284 N -1.49952648 +1 -0.20475971 +1 2.41389336 +1 0.5584 C 3.04955441 +1 0.63231677 +1 -1.97826218 +1 0.1952 C 3.93883941 +1 0.58963893 +1 -0.83337832 +1 -0.1299 C 2.36328775 +1 0.88314822 +1 -4.09547251 +1 0.1014 C 3.92507425 +1 -0.89065067 +1 2.62417988 +1 -0.2185 C 4.54131148 +1 -0.05250037 +1 1.50516168 +1 0.1732 C 4.86968648 +1 1.24615878 +1 -3.65225048 +1 -0.0083 C 4.68465596 +1 1.40096322 +1 1.95035908 +1 -0.2369 C 5.87532266 +1 -0.65557791 +1 1.07191311 +1 -0.2326 C -3.24469941 +1 1.95499336 +1 -2.66635818 +1 0.1035 C -3.33093419 +1 0.02883218 +1 -1.52803396 +1 0.1886 C -5.57434532 +1 0.91067946 +1 -2.34986476 +1 -0.0084 C -3.62667926 +1 -3.45745183 +1 0.06609370 +1 0.1731 C 2.36963301 +1 1.13686252 +1 -5.54978914 +1 -0.1399 C -3.86036265 +1 -1.18782608 +1 -0.94638518 +1 -0.1340 C -3.65263592 +1 3.15120030 +1 -3.42933784 +1 -0.1406 C -4.53857129 +1 -4.10002298 +1 -0.97711017 +1 -0.2318 C -4.39373264 +1 -3.04992019 +1 1.32196485 +1 -0.2366 C -2.48961029 +1 -4.41072941 +1 0.42669365 +1 -0.2210 H 4.88747493 +1 1.13557056 +1 -0.89327261 +1 0.1662 H 3.74390099 +1 -1.93460081 +1 2.32618168 +1 0.1039 H 2.95818654 +1 -0.49178771 +1 2.97018873 +1 0.1160 H 4.58843507 +1 -0.91694114 +1 3.50086768 +1 0.0812 H 5.56908994 +1 0.46717202 +1 -3.29712917 +1 0.0879 H 5.19266805 +1 2.21628615 +1 -3.23095485 +1 0.0857 H 4.97180155 +1 1.30736178 +1 -4.75001398 +1 0.0944 H 3.70853835 +1 1.88902917 +1 2.11247068 +1 0.1272 H 5.24091748 +1 2.02965835 +1 1.24121654 +1 0.0728 H 5.22645138 +1 1.46018667 +1 2.90633553 +1 0.0915 H 5.76588750 +1 -1.67325790 +1 0.66746848 +1 0.0959 H 6.55658728 +1 -0.73437607 +1 1.93334296 +1 0.0948 H 6.41137184 +1 -0.06223820 +1 0.31818998 +1 0.0697 H -6.07401019 +1 0.97083617 +1 -1.36499863 +1 0.0907 H -5.89742129 +1 -0.02408623 +1 -2.84339191 +1 0.0828 H -5.94187111 +1 1.75391568 +1 -2.96063703 +1 0.0948 H 1.35153277 +1 1.07870183 +1 -5.96868827 +1 0.1130 H 2.98024984 +1 0.39591461 +1 -6.08969884 +1 0.0899 H 2.75976148 +1 2.13808495 +1 -5.79022610 +1 0.0865 H -4.94416393 +1 -1.27583074 +1 -0.81140090 +1 0.1669 H -2.78140199 +1 3.77856229 +1 -3.68095000 +1 0.1157 H -4.34390219 +1 3.78514573 +1 -2.85165261 +1 0.0925 H -4.14524499 +1 2.88690464 +1 -4.37780983 +1 0.0835 H -5.41766302 +1 -3.49446387 +1 -1.23794588 +1 0.0696 H -4.93157966 +1 -5.05741821 +1 -0.60132958 +1 0.0947 H -4.01068359 +1 -4.32705297 +1 -1.91563203 +1 0.0940 H -3.78342015 +1 -2.44026795 +1 2.00924632 +1 0.1260 H -4.70696736 +1 -3.93960099 +1 1.88903469 +1 0.0919 H -5.31015477 +1 -2.47887291 +1 1.11793503 +1 0.0721 H -1.78739824 +1 -3.97965580 +1 1.15857825 +1 0.1213 H -1.88588038 +1 -4.70576938 +1 -0.44497640 +1 0.1036 H -2.88312400 +1 -5.33636387 +1 0.87123725 +1 0.0815