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SUMMARY OF PM7 CALCULATION, Site No: 6541
MOPAC2012 (Version: 14.208M)
Fri Apr 8 16:57:57 2016
No. of days left = 0
Empirical Formula: H2 O = 3 atoms
AUX LARGE CHARGE=0 SINGLET
Title
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -57.79898 KCAL/MOL = -241.83093 KJ/MOL
TOTAL ENERGY = -322.67918 EV
ELECTRONIC ENERGY = -469.14460 EV
CORE-CORE REPULSION = 146.46542 EV
GRADIENT NORM = 0.74605
DIPOLE = 2.13132 DEBYE POINT GROUP: C2v
NO. OF FILLED LEVELS = 4
IONIZATION POTENTIAL = 12.111488 EV
HOMO LUMO ENERGIES (EV) = -12.111 4.047
MOLECULAR WEIGHT = 18.015
COSMO AREA = 42.43 SQUARE ANGSTROMS
COSMO VOLUME = 25.18 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
H 3 H 2 1.51885
H 2 O 1 0.58038
O 1 H 2 0.00000
SCF CALCULATIONS = 9
WALL-CLOCK TIME = 0.016 SECONDS
COMPUTATION TIME = 0.011 SECONDS
FINAL GEOMETRY OBTAINED
AUX LARGE CHARGE=0 SINGLET
Title
O 0.00712366 +1 0.0075399 +1 0.0000000 +1 0 0 0
H 0.95658454 +1 2.5270685 +1 -0.0000000 +1 1 0 0
H 0.95503323 +1 105.2227260 +1 0.0000000 +1 1 2 0
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