SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:23:53 2021
No. of days remaining = 365
Empirical Formula: Pt8 Cl32 = 40 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) tetrachloride (PtCl4) (ICSD 22073)
h=-55.4 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -255.00379 KCAL/MOL = -1066.93584 KJ/MOL
H.o.F. per unit cell = -31.87547 KCAL, for 8 unit cells, unit cell = Pt1 Cl4
TOTAL ENERGY = -12605.17815 EV
ELECTRONIC ENERGY = -31740762.47374 EV
CORE-CORE REPULSION = 31728157.29559 EV
VOLUME OF UNIT CELL = 912.715 CUBIC ANGSTROMS
DENSITY = 4.904 GRAMS/CC
A = 9.183 ANGSTROMS
B = 8.775 ANGSTROMS
C = 11.341 ANGSTROMS
ALPHA = 92.640 DEGREES
BETA = 89.873 DEGREES
GAMMA = 91.155 DEGREES
GRADIENT NORM = 9.61371 = 1.52006 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 9.307038 EV
HOMO LUMO ENERGIES (EV) = -9.307 -2.711
MOLECULAR WEIGHT = 2695.2160
Pressure required to constrain translation vectors
Tv( 41) Pressure: 0.08 GPa
Tv( 42) Pressure: 0.20 GPa
Tv( 43) Pressure: 0.21 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 26 MINUTES AND 45.270 SECONDS
COMPUTATION TIME = 26 MINUTES AND 20.913 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Platinum(iv) tetrachloride (PtCl4) (ICSD 22073)
h=-55.4 hr=crc
Pt 0.66787190 +1 -0.61179044 +1 -0.57539787 +1
Pt -4.37549855 +1 -1.22459712 +1 3.55487386 +1
Pt -0.98037908 +1 -4.87414550 +1 -0.92352082 +1
Pt -2.31992073 +1 2.87735322 +1 -3.78529314 +1
Pt -4.86349947 +1 -0.83727890 +1 -0.33884164 +1
Pt 0.18350084 +1 -0.22302368 +1 -4.47500131 +1
Pt -3.21722762 +1 3.42478918 +1 0.00683141 +1
Pt -1.86973462 +1 -4.32667253 +1 2.86190448 +1
Cl 1.86721465 +1 1.29343963 +1 -0.63677558 +1
Cl -5.37573359 +1 0.65911529 +1 2.81260840 +1
Cl -3.13839724 +1 -4.61242543 +1 -0.31071572 +1
Cl -3.61024256 +1 1.03320499 +1 -3.74591468 +1
Cl -6.06274363 +1 -2.74210142 +1 -0.28295764 +1
Cl 1.18034147 +1 -2.10928619 +1 -3.73316381 +1
Cl -1.05914494 +1 3.16649684 +1 -0.60615018 +1
Cl -0.58369855 +1 -2.47872848 +1 2.83041536 +1
Cl -0.73559821 +1 -2.54422402 +1 -0.46713861 +1
Cl -5.16585349 +1 -0.98984720 +1 5.65276714 +1
Cl -1.33529663 +1 -4.35186045 +1 -3.08780386 +1
Cl -1.05792325 +1 4.90639858 +1 -3.88455373 +1
Cl -0.64643417 +1 0.22945852 +1 1.02789013 +1
Cl -3.38959793 +1 -3.29086502 +1 4.26857697 +1
Cl 1.34288370 +1 -5.05286177 +1 -1.49796542 +1
Cl -3.42270215 +1 3.67224337 +1 -5.56209859 +1
Cl -0.69726607 +1 0.19034612 +1 -2.26703733 +1
Cl -2.49321350 +1 -0.05251197 +1 3.97133424 +1
Cl -1.32097043 +1 -7.08124169 +1 -1.24449425 +1
Cl -3.74836683 +1 3.93083868 +1 -2.29152578 +1
Cl -3.45532571 +1 1.09183859 +1 -0.44262441 +1
Cl 0.96866525 +1 -0.46227673 +1 -6.57388730 +1
Cl -2.86522796 +1 2.91903857 +1 2.17488003 +1
Cl -3.12626533 +1 -6.36047150 +1 2.95363622 +1
Cl -3.55167079 +1 -1.67845994 +1 -1.94538457 +1
Cl -0.80242088 +1 1.84298564 +1 -5.19613674 +1
Cl -5.54061751 +1 3.59747878 +1 0.58228805 +1
Cl -0.77034283 +1 -5.12012911 +1 4.64094092 +1
Cl -3.49379474 +1 -1.63837533 +1 1.34832635 +1
Cl -1.70551546 +1 -1.38316854 +1 -4.89425273 +1
Cl -2.89083237 +1 5.63311232 +1 0.33309467 +1
Cl -0.43985911 +1 -5.38235144 +1 1.37193643 +1
Tv 7.60620781 +1 -5.12575070 +1 0.44648191 +1
Tv 2.35455840 +1 4.43753824 +1 7.19501286 +1
Tv 5.33649491 +1 7.27536914 +1 -6.87062751 +1