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SUMMARY OF PM7 CALCULATION, Site No: 6541
MOPAC2012 (Version: 14.208M)
Fri Apr 8 16:56:03 2016
No. of days left = 0
Empirical Formula: Fe Cl6 = 7 atoms
LARGE CHARGE=-3 SEXTET PM7
Title
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -117.04061 KCAL/MOL = -489.69793 KJ/MOL
TOTAL ENERGY = -2002.96940 EV
ELECTRONIC ENERGY = -6771.25114 EV
CORE-CORE REPULSION = 4768.28174 EV
GRADIENT NORM = 0.90538
DIPOLE = 0.01328 DEBYE POINT GROUP: C2h
(SZ) = 2.500000
(S**2) = 8.767270
NO. OF ALPHA ELECTRONS = 29
NO. OF BETA ELECTRONS = 24
CHARGE ON SYSTEM = -3
IONIZATION POTENTIAL = -3.095689 EV
ALPHA SOMO LUMO (EV) = 3.096 10.532
BETA SOMO LUMO (EV) = 1.038 11.076
MOLECULAR WEIGHT = 268.565
COSMO AREA = 183.21 SQUARE ANGSTROMS
COSMO VOLUME = 202.73 CUBIC ANGSTROMS
MOLECULAR DIMENSIONS (Angstroms)
Atom Atom Distance
Cl 5 Cl 4 4.78403
Cl 3 Cl 2 4.74674
Cl 7 Cl 6 4.31395
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 0.922 SECONDS
COMPUTATION TIME = 1.727 SECONDS
FINAL GEOMETRY OBTAINED
LARGE CHARGE=-3 SEXTET PM7
Title
Fe -0.56544470 +1 -0.17876310 +1 0.17157966 +1
Cl -2.08837126 +1 -0.49814217 +1 -1.62012665 +1
Cl 0.95924031 +1 0.14058947 +1 1.96256894 +1
Cl 0.13400905 +1 1.89854103 +1 -0.78626193 +1
Cl -1.26334324 +1 -2.25643177 +1 1.12959515 +1
Cl -2.09744672 +1 0.84633703 +1 1.29037859 +1
Cl 0.96773103 +1 -1.20445031 +1 -0.94776193 +1
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