SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:47:29 2021
No. of days remaining = 364
Empirical Formula: Bi16 Cl48 = 64 atoms
MERS=(1,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth trichloride (BiCl3) (ICSD 1250429)
h=-90.6 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1783.86861 KCAL/MOL = -7463.70627 KJ/MOL
H.o.F. per unit cell = -111.49179 KCAL, for 16 unit cells, unit cell = Bi1 Cl3
TOTAL ENERGY = -14797.39063 EV
ELECTRONIC ENERGY = -34849396.85527 EV
CORE-CORE REPULSION = 34834599.46464 EV
VOLUME OF UNIT CELL = 357.570 CUBIC ANGSTROMS
DENSITY = 5.858 GRAMS/CC
A = 6.808 ANGSTROMS
B = 7.047 ANGSTROMS
C = 7.487 ANGSTROMS
ALPHA = 88.349 DEGREES
BETA = 94.017 DEGREES
GAMMA = 93.312 DEGREES
VOLUME OF CLUSTER = 1430.27948 ANGSTROMS**3 = 861.334 CM**3/MOLE
GRADIENT NORM = 10.11920 = 1.26490 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 8.045175 EV
HOMO LUMO ENERGIES (EV) = -8.045 -1.616
MOLECULAR WEIGHT = 5045.4304
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.08 GPa
Tv( 66) Pressure: 0.31 GPa
Tv( 67) Pressure: 0.12 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 36 MINUTES AND 37.332 SECONDS
COMPUTATION TIME = 36 MINUTES AND 19.633 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth trichloride (BiCl3) (ICSD 1250429)
h=-90.6 hr=crc
Bi 1.09854602 +1 1.22558238 +1 0.05303905 +1
Bi 0.71478240 +1 1.36043985 +1 -3.62859002 +1
Bi -2.26853520 +1 1.19227281 +1 -6.75265996 +1
Bi -2.37200303 +1 -2.34276867 +1 -4.62910184 +1
Cl 1.93540893 +1 -0.77593938 +1 -4.22614419 +1
Cl -0.26437144 +1 3.14529160 +1 1.06111287 +1
Cl -3.75968339 +1 -3.97884983 +1 -5.96010622 +1
Cl -1.42677330 +1 2.40773143 +1 -4.65432550 +1
Cl 2.34619308 +1 2.29184088 +1 -1.79029731 +1
Cl -2.07213568 +1 -0.71381965 +1 -0.80236886 +1
Cl -5.17868822 +1 -0.45623097 +1 -3.70509034 +1
Cl -0.69164009 +1 -1.81046684 +1 -6.29626021 +1
Cl -3.57777441 +1 -0.08356832 +1 -5.07913681 +1
Cl 0.27802998 +1 -0.15242962 +1 -7.29343955 +1
Cl 4.00237203 +1 3.17075417 +1 -2.75173599 +1
Cl -0.51759101 +1 0.30071355 +1 -1.77926136 +1
Bi 1.73020044 +1 6.67171926 +1 4.41365461 +1
Bi 1.13895905 +1 7.17940335 +1 0.80243229 +1
Bi -1.89573534 +1 7.38181070 +1 -2.83604433 +1
Bi -2.09090426 +1 3.74784504 +1 -0.58329338 +1
Cl 1.96791954 +1 4.94336575 +1 -0.09182941 +1
Cl 0.72927688 +1 8.90362266 +1 5.09889633 +1
Cl -3.38034873 +1 2.02984268 +1 -1.96918880 +1
Cl -0.88753940 +1 7.99646291 +1 -0.59592611 +1
Cl 3.03322584 +1 7.71662648 +1 2.64074478 +1
Cl -1.57370610 +1 4.97244319 +1 3.60304443 +1
Cl -4.80634229 +1 6.04258161 +1 0.45221570 +1
Cl -0.50535206 +1 4.48244575 +1 -2.16328202 +1
Cl -3.25079019 +1 6.06946933 +1 -1.15128458 +1
Cl 0.46573018 +1 6.05494866 +1 -3.26737927 +1
Cl 4.52831986 +1 8.77158870 +1 1.60856775 +1
Cl 0.01890546 +1 5.90083295 +1 2.60201513 +1
Bi 6.96176478 +1 -1.91907455 +1 3.90142538 +1
Bi 7.28040659 +1 -1.14765616 +1 -0.30030905 +1
Bi 4.35014932 +1 -0.94233587 +1 -3.31745898 +1
Bi 3.76444578 +1 -4.91101972 +1 -1.27514589 +1
Cl 7.93433956 +1 -3.32922354 +1 -1.29620886 +1
Cl 6.32051646 +1 0.50614159 +1 4.07014711 +1
Cl 2.43987573 +1 -6.31686217 +1 -2.87956398 +1
Cl 5.65039445 +1 0.34541795 +1 -1.57384051 +1
Cl 8.39033662 +1 -0.90476972 +1 2.10071548 +1
Cl 4.89831971 +1 -3.14542842 +1 2.76858576 +1
Cl 1.37891762 +1 -2.71038964 +1 -0.42967081 +1
Cl 5.48340788 +1 -4.33991428 +1 -2.86590476 +1
Cl 3.10774686 +1 -2.36743578 +1 -1.69374653 +1
Cl 6.22177978 +1 -2.65964499 +1 -4.04136355 +1
Cl 10.00839853 +1 0.45188346 +1 1.51941467 +1
Cl 5.63842154 +1 -2.32734754 +1 0.91009557 +1
Bi 7.59164010 +1 3.18298227 +1 8.04471963 +1
Bi 7.46769810 +1 4.74877551 +1 4.16547368 +1
Bi 4.09597144 +1 4.45766182 +1 1.21614306 +1
Bi 4.39300698 +1 0.98048297 +1 2.41422203 +1
Cl 8.28395607 +1 2.83870406 +1 2.69452406 +1
Cl 6.62657116 +1 5.58326621 +1 8.38521180 +1
Cl 3.24900592 +1 -0.10516145 +1 0.44198406 +1
Cl 5.61452855 +1 5.80673678 +1 2.71155233 +1
Cl 8.95672760 +1 4.46059661 +1 6.35352687 +1
Cl 5.01302432 +1 2.75741803 +1 7.19548935 +1
Cl 1.23058186 +1 2.44085428 +1 3.99899090 +1
Cl 5.67566575 +1 2.38482389 +1 0.86522548 +1
Cl 2.86369612 +1 3.06441734 +1 2.82753148 +1
Cl 7.15457995 +1 2.96046805 +1 -0.50389653 +1
Cl 10.72066932 +1 5.68270100 +1 5.77671765 +1
Cl 5.94619395 +1 3.38518796 +1 5.35193690 +1
Tv -4.12539555 +1 -3.15385095 +1 4.40290532 +1
Tv 1.18219527 +1 11.48780562 +1 8.07765072 +1
Tv 12.50951684 +1 -5.22677978 +1 6.35505102 +1