SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:00:50 2021
No. of days remaining = 364
Empirical Formula: W18 Br54 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(iii) tribromide (WBr3)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1863.35675 KCAL/MOL = -7796.28464 KJ/MOL
H.o.F. per unit cell = -103.51982 KCAL, for 18 unit cells, unit cell = W1 Br3
TOTAL ENERGY = -15530.17865 EV
ELECTRONIC ENERGY = -51324512.50057 EV
CORE-CORE REPULSION = 51308982.32191 EV
VOLUME OF UNIT CELL = 1789.102 CUBIC ANGSTROMS
DENSITY = 7.076 GRAMS/CC
A = 8.051 ANGSTROMS
B = 15.236 ANGSTROMS
C = 16.667 ANGSTROMS
ALPHA = 118.569 DEGREES
BETA = 88.264 DEGREES
GAMMA = 86.862 DEGREES
GRADIENT NORM = 24.87964 = 2.93209 PER ATOM
NO. OF FILLED LEVELS = 243
IONIZATION POTENTIAL = 8.983905 EV
HOMO LUMO ENERGIES (EV) = -8.984 -4.104
MOLECULAR WEIGHT = 7624.1160
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.03 GPa
Tv( 74) Pressure: 0.69 GPa
Tv( 75) Pressure: 0.92 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 52 MINUTES AND 33.447 SECONDS
COMPUTATION TIME = 51 MINUTES AND 36.503 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tungsten(iii) tribromide (WBr3)
W -0.07042560 +1 0.42962265 +1 -0.35000776 +1
Br -2.97141591 +1 4.28048472 +1 -2.50897302 +1
Br -0.77472564 +1 -1.91999751 +1 -1.48796800 +1
Br -1.95451632 +1 1.74952893 +1 -5.03529705 +1
Br 2.27444218 +1 -1.26302308 +1 0.37560615 +1
Br 0.21102524 +1 5.51016166 +1 -0.89990036 +1
Br -5.78795712 +1 -1.37946560 +1 -1.32155361 +1
Br -10.74954337 +1 3.64384127 +1 -5.86056914 +1
Br -9.12749155 +1 -3.76908558 +1 -6.27201381 +1
Br -11.34534813 +1 -1.30132028 +1 -7.54223997 +1
Br -6.58467675 +1 -4.28207001 +1 -2.50231569 +1
Br -7.48888460 +1 2.97372361 +1 -3.28091697 +1
Br -1.54725599 +1 -6.27475573 +1 3.55996315 +1
Br -8.24840519 +1 -4.73064373 +1 -0.43674897 +1
Br -5.30125593 +1 -11.65833423 +1 -0.25992590 +1
Br -7.48448600 +1 -7.39153299 +1 -2.74639337 +1
Br -2.95393936 +1 -9.70365576 +1 3.23992318 +1
Br -3.63869190 +1 -3.72561686 +1 2.14306456 +1
Br 0.63377747 +1 1.20371376 +1 2.37528129 +1
Br -2.06186661 +1 3.09114237 +1 0.31567773 +1
Br -3.19595182 +1 -0.14396999 +1 0.14370927 +1
Br 0.49920439 +1 3.86215587 +1 -4.81588422 +1
Br 2.72917628 +1 0.15252722 +1 -2.53605886 +1
Br 2.92700882 +1 3.33683319 +1 -1.93421224 +1
Br -8.92660325 +1 -1.78845853 +1 -1.16775657 +1
Br -10.10024088 +1 1.09821809 +1 -2.70789277 +1
Br -10.99859074 +1 -1.67768208 +1 -4.06692328 +1
Br -8.95396570 +1 1.16242190 +1 -7.98534776 +1
Br -6.20913072 +1 -2.15676849 +1 -6.78413734 +1
Br -5.29713030 +1 1.12527500 +1 -5.33114415 +1
Br -5.65423913 +1 -8.55857113 +1 4.37032275 +1
Br -6.89120604 +1 -6.02736001 +1 2.50765961 +1
Br -7.74204448 +1 -9.97044489 +1 0.98673290 +1
Br -4.08115580 +1 -6.92705133 +1 -3.14743832 +1
Br -2.69733500 +1 -9.41885374 +1 -1.15981712 +1
Br -1.62222315 +1 -5.39418478 +1 0.33173031 +1
W 0.67258703 +1 3.14801912 +1 0.36376690 +1
W -2.10698871 +1 1.42136546 +1 -2.01782599 +1
W 0.09855220 +1 3.03440508 +1 -2.33510205 +1
W -0.00011324 +1 0.37919059 +1 -3.21296806 +1
W 2.52816347 +1 1.32400263 +1 -0.09033276 +1
W -8.36382131 +1 -2.40698510 +1 -3.90126417 +1
W -7.62824000 +1 0.09289210 +1 -2.86062259 +1
W -10.59741812 +1 0.67094587 +1 -5.55976365 +1
W -8.06573946 +1 1.39716741 +1 -5.37434392 +1
W -8.75422873 +1 -1.11408874 +1 -6.36049544 +1
W -5.90826215 +1 -1.36745704 +1 -4.23854553 +1
W -5.08585604 +1 -8.94141021 +1 1.40362285 +1
W -4.18969511 +1 -6.61375145 +1 2.65903883 +1
W -7.08475434 +1 -7.33267749 +1 0.10472395 +1
W -4.48072655 +1 -6.27508947 +1 -0.15503618 +1
W -5.40481664 +1 -8.70128722 +1 -1.37005207 +1
W -2.46514721 +1 -7.86724161 +1 1.13729616 +1
Br 0.00618729 +1 -3.19302972 +1 2.01027367 +1
Br 0.43213194 +1 4.66717985 +1 2.54823473 +1
Br -4.97623139 +1 1.53678759 +1 -2.11984131 +1
Br 1.07635201 +1 7.05145390 +1 -3.54332901 +1
Br -0.10035997 +1 -2.39159126 +1 -4.58191223 +1
Br 5.20418110 +1 0.86996612 +1 -0.00900944 +1
Br -9.80363131 +1 -4.65161387 +1 -3.22227163 +1
Br -7.94774195 +1 4.07753953 +1 -0.39256544 +1
Br -12.71684010 +1 1.69497641 +1 -4.22956375 +1
Br -7.19068552 +1 3.59995037 +1 -6.64763653 +1
Br -8.49291355 +1 -1.90643579 +1 -8.98860398 +1
Br -3.09437759 +1 -0.91161649 +1 -3.52931187 +1
Br -5.74386255 +1 -12.22714315 +1 3.10713757 +1
Br -4.46371391 +1 -5.25294875 +1 4.94546650 +1
Br -10.29181936 +1 -4.87415873 +1 1.30821952 +1
Br -3.69239079 +1 -3.83051508 +1 -1.33716000 +1
Br -4.65698620 +1 -10.50954245 +1 -3.47176499 +1
Br -0.09901062 +1 -9.80515754 +1 1.16282990 +1
Br 3.32371526 +1 3.40813207 +1 1.59761011 +1
Tv 5.61138153 +1 0.91115382 +1 -5.70120229 +1
Tv 7.60831017 +1 10.50730476 +1 7.98990534 +1
Tv 4.66423684 +1 -15.94557250 +1 1.32938149 +1