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SUMMARY OF PM7 CALCULATION, Site No: 6541
MOPAC2016 (Version: 16.093M)
Fri Apr 8 18:36:56 2016
No. of days remaining = 360
Empirical Formula: O2 = 2 atoms
LARGE UHF TRIPLET
Title
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -9.17144 KCAL/MOL = -38.37332 KJ/MOL
TOTAL ENERGY = -587.42567 EV
ELECTRONIC ENERGY = -951.56226 EV
CORE-CORE REPULSION = 364.13659 EV
GRADIENT NORM = 0.21509
DIPOLE = 0.00000 DEBYE POINT GROUP: D*h
(SZ) = 1.000000
(S**2) = 2.003405
NO. OF ALPHA ELECTRONS = 7
NO. OF BETA ELECTRONS = 5
IONIZATION POTENTIAL = 10.667813 EV
ALPHA SOMO LUMO (EV) = -10.668 2.451
BETA SOMO LUMO (EV) = -15.302 0.614
MOLECULAR WEIGHT = 31.9988
COSMO AREA = 49.05 SQUARE ANGSTROMS
COSMO VOLUME = 31.42 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
O 2 O 1 1.13095
O 2 O 1 0.00000
O 1 O 2 0.00000
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 0.023 SECONDS
COMPUTATION TIME = 0.011 SECONDS
FINAL GEOMETRY OBTAINED
LARGE UHF TRIPLET
Title
O -5.44209638 +1 -0.48410726 +1 -0.00000000 +1
O -4.32579361 +1 -0.30269274 +1 -0.00000000 +1
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