SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:34:49 2013 No. of days left = 111 Empirical Formula: H18 O9 Pm = 28 atoms PM7 SPARKLE PRECISE XYZ EF T=10D GNORM=0.25 + GEO-OK SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 9 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 303.35672 KCAL/MOL = 1269.24452 KJ/MOL TOTAL ENERGY = -2910.57286 EV ELECTRONIC ENERGY = -14025.86383 EV CORE-CORE REPULSION = 11115.29097 EV GRADIENT NORM = 0.24022 DIPOLE = 0.00043 DEBYE POINT GROUP: C3h NO. OF FILLED LEVELS = 36 CHARGE ON SYSTEM = 3 IONIZATION POTENTIAL = 24.404477 EV HOMO LUMO ENERGIES (EV) = -24.404 -7.976 MOLECULAR WEIGHT = 307.137 COSMO AREA = 220.69 SQUARE ANGSTROMS COSMO VOLUME = 256.00 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance H 25 H 11 7.58010 H 23 H 17 6.80082 H 11 H 25 2.88421 SCF CALCULATIONS = 40 COMPUTATION TIME = 0.522 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE XYZ EF T=10D GNORM=0.25 + GEO-OK SCFCRT=1.D-10 CHARGE=3.0 COORDINATION NUMBER = 9 Pm 0.00004873 +1 -0.00001136 +1 0.00001591 +1 3.0000 O -0.00002418 +1 2.23317912 +1 -1.05524122 +1 -0.9115 O -1.78032457 +1 1.43375216 +1 0.94157243 +1 -0.9160 O -0.00001682 +1 -0.20279213 +1 2.46167766 +1 -0.9115 O -0.00007515 +1 -2.03039331 +1 -1.40653278 +1 -0.9115 O -1.78030004 +1 -1.53238276 +1 0.77085858 +1 -0.9160 O -1.78033463 +1 0.09862767 +1 -1.71239884 +1 -0.9160 O 1.78036264 +1 1.43379529 +1 0.94170466 +1 -0.9160 O 1.78034807 +1 -1.53242181 +1 0.77088179 +1 -0.9160 O 1.78033135 +1 0.09866523 +1 -1.71253820 +1 -0.9160 H -0.75086607 +1 2.81984488 +1 -1.40123076 +1 0.4557 H -1.81441167 +1 2.42856573 +1 1.14447338 +1 0.4594 H -2.69796961 +1 1.22633745 +1 1.31967742 +1 0.4567 H 0.75084101 +1 2.82019215 +1 -1.40055295 +1 0.4557 H -0.75087740 +1 -0.19649839 +1 3.14271623 +1 0.4557 H 0.75081887 +1 -0.19730839 +1 3.14265572 +1 0.4557 H -0.75078175 +1 -2.62325330 +1 -1.74162391 +1 0.4557 H 0.75088722 +1 -2.62289243 +1 -1.74230436 +1 0.4557 H -1.81437089 +1 -2.20542351 +1 1.53111739 +1 0.4594 H -2.69777966 +1 -1.75624675 +1 0.40218561 +1 0.4566 H -1.81432729 +1 -0.22295545 +1 -2.67554046 +1 0.4595 H -2.69793221 +1 0.52962078 +1 -1.72183008 +1 0.4566 H 1.81423167 +1 2.42853828 +1 1.14494106 +1 0.4594 H 2.69801081 +1 1.22646744 +1 1.31949862 +1 0.4566 H 1.81413009 +1 -2.20594890 +1 1.53071974 +1 0.4595 H 2.69797315 +1 -1.75598215 +1 0.40249538 +1 0.4566 H 1.81414649 +1 -0.22237386 +1 -2.67564402 +1 0.4594 H 2.69814239 +1 0.52941561 +1 -1.72177893 +1 0.4567