SUMMARY OF PM7 CALCULATION, Site No: 6211 MOPAC2012 (Version: 12.336L) Tue Aug 13 15:34:51 2013 No. of days left = 111 Empirical Formula: N5 O15 Er = 21 atoms PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=-2.0 COORDINATION NUMBER= 10 GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = 274.30285 KCAL/MOL = 1147.68313 KJ/MOL TOTAL ENERGY = -5367.52157 EV ELECTRONIC ENERGY = -31017.15265 EV CORE-CORE REPULSION = 25649.63108 EV GRADIENT NORM = 0.18464 DIPOLE = 0.17246 DEBYE POINT GROUP: C2 NO. OF FILLED LEVELS = 60 CHARGE ON SYSTEM = -2 IONIZATION POTENTIAL = 5.279677 EV HOMO LUMO ENERGIES (EV) = -5.280 6.251 MOLECULAR WEIGHT = 477.284 COSMO AREA = 263.01 SQUARE ANGSTROMS COSMO VOLUME = 287.72 CUBIC ANGSTROMS MOLECULAR DIMENSIONS (Angstroms) Atom Atom Distance O 19 O 21 8.52636 O 18 O 20 7.34041 O 18 O 17 6.35509 SCF CALCULATIONS = 90 COMPUTATION TIME = 1.589 SECONDS FINAL GEOMETRY OBTAINED CHARGE PM7 SPARKLE PRECISE NOINTER XYZ T=10D GNORM=0.25 + NOLOG GEO-OK EF SCFCRT=1.D-10 CHARGE=-2.0 COORDINATION NUMBER= 10 Er -0.00059899 +1 0.00118268 +1 -0.00000998 +1 3.0000 O 2.22299000 +1 0.86724437 +1 0.44809217 +1 -0.7643 O 2.20720574 +1 -0.96658411 +1 -0.24510982 +1 -0.7976 O -0.37302306 +1 2.31778703 +1 0.61479389 +1 -0.7834 O -1.71949782 +1 1.59825993 +1 -0.61482935 +1 -0.7834 O -0.01676420 +1 -0.67813781 +1 -2.33055428 +1 -0.7778 O 0.77627782 +1 1.08769144 +1 -2.02815318 +1 -0.7801 O -1.33571308 +1 -0.04088494 +1 2.02801628 +1 -0.7801 O 0.57302075 +1 -0.36297579 +1 2.33060458 +1 -0.7778 O -0.42310619 +1 -2.37213350 +1 0.24489371 +1 -0.7976 O -1.95651163 +1 -1.36596823 +1 -0.44787230 +1 -0.7642 N -0.52686256 +1 -0.28042557 +1 3.01534987 +1 0.9421 N -1.64763492 +1 -2.58617930 +1 -0.14264227 +1 0.9486 N 3.06570266 +1 -0.06769874 +1 0.14273431 +1 0.9486 N -1.44789529 +1 2.70965944 +1 -0.00003181 +1 0.9501 N 0.52593554 +1 0.28201301 +1 -3.01537856 +1 0.9422 O -2.00813116 +1 3.75805648 +1 0.00001220 +1 -0.3832 O 4.25335339 +1 -0.10163344 +1 0.19235191 +1 -0.3866 O -0.73133140 +1 -0.39033225 +1 4.18180264 +1 -0.3844 O -2.27949071 +1 -3.59239175 +1 -0.19227469 +1 -0.3866 O 0.73082463 +1 0.39100252 +1 -4.18183853 +1 -0.3845