SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:44:40 2021
No. of days remaining = 365
Empirical Formula: Mo4 K12 Cl24 = 40 atoms
MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1578.14948 KCAL/MOL = -6602.97744 KJ/MOL
H.o.F. per unit cell = -394.53737 KCAL, for 4 unit cells, unit cell = Mo1 K3 Cl6
TOTAL ENERGY = -7342.97965 EV
ELECTRONIC ENERGY = -13774877.59229 EV
CORE-CORE REPULSION = 13767534.61264 EV
VOLUME OF UNIT CELL = 1070.992 CUBIC ANGSTROMS
DENSITY = 2.642 GRAMS/CC
A = 12.044 ANGSTROMS
B = 13.181 ANGSTROMS
C = 7.050 ANGSTROMS
ALPHA = 90.272 DEGREES
BETA = 90.265 DEGREES
GAMMA = 106.873 DEGREES
GRADIENT NORM = 4.49028 = 0.70998 PER ATOM
(SZ) = 6.000000
(S**2) = 42.031611
NO. OF ALPHA ELECTRONS = 108
NO. OF BETA ELECTRONS = 96
IONIZATION POTENTIAL = 8.369528 EV
ALPHA SOMO LUMO (EV) = -8.370 0.221
BETA SOMO LUMO (EV) = -10.525 0.037
MOLECULAR WEIGHT = 1703.8116
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.01 GPa
Tv( 42) Pressure: 0.08 GPa
Tv( 43) Pressure: -0.01 GPa
SCF CALCULATIONS = 8
WALL-CLOCK TIME = 5 MINUTES AND 8.230 SECONDS
COMPUTATION TIME = 5 MINUTES AND 3.868 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexachloromolybdate(III) (K3MoCl6) (ICSD 22134)
Mo 0.15476802 +1 0.01181594 +1 -0.17374844 +1
Mo -5.70670499 +1 4.61309579 +1 0.09651740 +1
Mo -2.51770307 +1 -2.82871993 +1 -5.97987200 +1
K -1.30762136 +1 -6.65861987 +1 -4.52315069 +1
K -1.02741198 +1 3.81159875 +1 -1.57210119 +1
K -2.39185101 +1 -3.00059743 +1 -1.77716952 +1
K 0.01754948 +1 0.21477086 +1 -4.44060961 +1
K -6.40268135 +1 4.25811261 +1 5.15324412 +1
K -6.11883431 +1 -2.54527732 +1 -4.12484811 +1
K -3.67425962 +1 0.97759955 +1 0.68554369 +1
K -9.28871648 +1 2.08130354 +1 -1.58553568 +1
K -6.44129616 +1 7.96203702 +1 3.31488410 +1
K -2.13972075 +1 3.50872527 +1 3.54149062 +1
K -4.97994678 +1 1.28654251 +1 -3.12953009 +1
K -7.96140726 +1 1.73160308 +1 2.30724162 +1
Cl -8.91063591 +1 -3.30005114 +1 1.21179482 +1
Cl -3.36504542 +1 4.28426584 +1 0.83515977 +1
Cl -5.19523571 +1 -1.15705744 +1 -1.26783846 +1
Cl -8.04176543 +1 4.94908919 +1 -0.64849284 +1
Cl 2.02080890 +1 -0.57509706 +1 1.34970741 +1
Cl -3.65868066 +1 -4.43452022 +1 -4.47087501 +1
Cl -1.70630804 +1 0.59549087 +1 -1.71124115 +1
Cl -1.37179255 +1 -1.23126050 +1 -7.49493971 +1
Cl 1.58477565 +1 1.60570989 +1 -1.35114889 +1
Cl -4.53831861 +1 -2.60314524 +1 -7.32336171 +1
Cl -1.29356969 +1 -1.58353000 +1 0.98427463 +1
Cl -0.48691309 +1 -3.04520343 +1 -4.64119345 +1
Cl -7.98908355 +1 -3.60637450 +1 -1.85177489 +1
Cl -5.08699289 +1 6.96628415 +1 0.53845536 +1
Cl -6.09184116 +1 -0.85601889 +1 1.79155868 +1
Cl -6.32619895 +1 2.26109871 +1 -0.33895985 +1
Cl -8.80544543 +1 -0.48674007 +1 0.05788477 +1
Cl -4.44331653 +1 4.30529198 +1 -2.00656044 +1
Cl -5.29346831 +1 -3.97194995 +1 -0.10378072 +1
Cl -6.97837909 +1 4.92884713 +1 2.19941934 +1
Cl -1.81887319 +1 -4.64352900 +1 -7.47862819 +1
Cl -0.55435307 +1 1.84461332 +1 1.29654038 +1
Cl -3.22394319 +1 -1.02843945 +1 -4.46210418 +1
Cl 0.86420006 +1 -1.82003328 +1 -1.65284791 +1
Mo -7.05014667 +1 -2.22916786 +1 -0.02655484 +1
Tv 3.99460197 +1 9.70412097 +1 5.91054089 +1
Tv 10.37765556 +1 -5.23369708 +1 -6.21655327 +1
Tv 1.31171498 +1 -4.01738108 +1 5.64299291 +1