SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:22:28 2021
No. of days remaining = 364
Empirical Formula: Cr24 Br72 = 96 atoms
MERS=(1,2,2) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) tribromide (CrBr3)
h=-72.2 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1680.07342 KCAL/MOL = -7029.42720 KJ/MOL
H.o.F. per unit cell = -70.00306 KCAL, for 24 unit cells, unit cell = Cr1 Br3
TOTAL ENERGY = -22568.65048 EV
ELECTRONIC ENERGY = -74579249.04411 EV
CORE-CORE REPULSION = 74556680.39363 EV
VOLUME OF UNIT CELL = 572.010 CUBIC ANGSTROMS
DENSITY = 5.081 GRAMS/CC
A = 17.352 ANGSTROMS
B = 6.172 ANGSTROMS
C = 6.173 ANGSTROMS
ALPHA = 120.103 DEGREES
BETA = 90.018 DEGREES
GAMMA = 89.992 DEGREES
VOLUME OF CLUSTER = 2288.04174 ANGSTROMS**3 = 1377.890 CM**3/MOLE
GRADIENT NORM = 22.29906 = 2.27589 PER ATOM
(SZ) = 36.000000
(S**2) = 1332.418191
NO. OF ALPHA ELECTRONS = 360
NO. OF BETA ELECTRONS = 288
IONIZATION POTENTIAL = 8.859493 EV
ALPHA SOMO LUMO (EV) = -8.859 0.231
BETA SOMO LUMO (EV) = -9.241 -1.419
MOLECULAR WEIGHT = 7000.9920
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.48 GPa
Tv( 98) Pressure: 0.48 GPa
Tv( 99) Pressure: 0.46 GPa
SCF CALCULATIONS = 19
WALL-CLOCK TIME = 56 MINUTES AND 55.816 SECONDS
COMPUTATION TIME = 56 MINUTES AND 32.921 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF MS=36 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Chromium(iii) tribromide (CrBr3)
h=-72.2 hr=crc
Cr -0.15937182 +1 0.00513148 +1 0.00605136 +1
Cr -11.73190005 +1 -1.74815652 +1 -3.06039961 +1
Cr -5.94570549 +1 -1.75656337 +1 -3.06893101 +1
Cr -0.17315045 +1 -3.55403581 +1 0.00985038 +1
Cr -11.72707019 +1 -3.52740619 +1 0.02480102 +1
Br -4.49672784 +1 -3.53922150 +1 -2.05099127 +1
Br -4.49064476 +1 0.01235223 +1 -2.03596643 +1
Br -4.49042588 +1 -1.75319440 +1 1.05069764 +1
Br -7.40415055 +1 -1.74467341 +1 -1.01877209 +1
Br -7.39578483 +1 0.01590784 +1 -4.10388539 +1
Br -7.40000280 +1 -3.53777555 +1 2.08646768 +1
Br -10.27223017 +1 -3.51481898 +1 -2.02519513 +1
Br -10.27119656 +1 0.03125886 +1 -2.04804668 +1
Br -10.27165839 +1 -1.76050440 +1 1.06375073 +1
Br 4.16503540 +1 -1.79058600 +1 -1.02728117 +1
Br 4.17426236 +1 0.00119140 +1 -4.10230433 +1
Br 4.17280141 +1 -3.55463389 +1 2.05856435 +1
Br 1.28347741 +1 -3.56372186 +1 -2.03861827 +1
Br 1.29041891 +1 0.01751491 +1 -2.04550762 +1
Br 1.28556646 +1 -1.77823457 +1 1.03111875 +1
Br -1.62092668 +1 -1.76978259 +1 -1.00914025 +1
Br -1.62151309 +1 0.01568489 +1 -4.11386736 +1
Br -1.62288111 +1 -3.56584100 +1 2.05970681 +1
Cr -5.94412120 +1 0.01884798 +1 0.01584721 +1
Cr -0.15240457 +1 5.34570290 +1 -3.09455512 +1
Cr -11.72276024 +1 3.59391925 +1 -6.15888125 +1
Cr -5.93709939 +1 3.58402447 +1 -6.16884268 +1
Cr -0.16624058 +1 1.78490156 +1 -3.08298268 +1
Cr -11.71910669 +1 1.81336406 +1 -3.07105996 +1
Br -4.48766015 +1 1.80411542 +1 -5.14896581 +1
Br -4.48367468 +1 5.35482554 +1 -5.13668004 +1
Br -4.48523052 +1 3.58574683 +1 -2.05267712 +1
Br -7.39436881 +1 3.59496816 +1 -4.11726440 +1
Br -7.38720239 +1 5.35800258 +1 -7.20382834 +1
Br -7.39408825 +1 1.80160248 +1 -1.00178184 +1
Br -10.26297200 +1 1.82920929 +1 -5.12099994 +1
Br -10.26064029 +1 5.37319484 +1 -5.14883979 +1
Br -10.26477769 +1 3.58354108 +1 -2.03914245 +1
Br 4.17438287 +1 3.54864826 +1 -4.12587427 +1
Br 4.18092561 +1 5.34529466 +1 -7.19622472 +1
Br 4.18116303 +1 1.78581157 +1 -1.03492944 +1
Br 1.29124101 +1 1.77955890 +1 -5.13283656 +1
Br 1.29530281 +1 5.35644938 +1 -5.14705088 +1
Br 1.29537007 +1 3.56304635 +1 -2.07435616 +1
Br -1.61497061 +1 3.56629925 +1 -4.10372459 +1
Br -1.61183148 +1 5.35807521 +1 -7.21171097 +1
Br -1.61479327 +1 1.77388672 +1 -1.02896723 +1
Cr -5.93683175 +1 5.36101921 +1 -3.08409518 +1
Cr -0.15429623 +1 0.00150107 +1 6.18408271 +1
Cr -11.72582104 +1 -1.75395650 +1 3.11487130 +1
Cr -5.93954507 +1 -1.76291567 +1 3.10276566 +1
Cr -0.16672151 +1 -3.56085408 +1 6.18392404 +1
Cr -11.71985408 +1 -3.53395167 +1 6.20006543 +1
Br -4.49180432 +1 -3.54816295 +1 4.12168573 +1
Br -4.48098531 +1 0.00038530 +1 4.13997408 +1
Br -4.48707472 +1 -1.75717265 +1 7.22743001 +1
Br -7.39742870 +1 -1.74693442 +1 5.15259802 +1
Br -7.39207936 +1 0.01002449 +1 2.06741256 +1
Br -7.39032460 +1 -3.54226647 +1 8.25864327 +1
Br -10.26575213 +1 -3.52309083 +1 4.14941594 +1
Br -10.26672386 +1 0.02369541 +1 4.13083746 +1
Br -10.26229683 +1 -1.77031410 +1 7.24139196 +1
Br 4.17422565 +1 -1.79414642 +1 5.14929882 +1
Br 4.17997429 +1 -0.00239146 +1 2.07424008 +1
Br 4.17583506 +1 -3.55520368 +1 8.23003344 +1
Br 1.29098315 +1 -3.57413410 +1 4.13578321 +1
Br 1.29481576 +1 0.00998854 +1 4.13183871 +1
Br 1.28796121 +1 -1.78377745 +1 7.21027575 +1
Br -1.61307498 +1 -1.77388638 +1 5.16656939 +1
Br -1.61601753 +1 0.01426157 +1 2.05609545 +1
Br -1.61613167 +1 -3.56996159 +1 8.23562388 +1
Cr -5.93727190 +1 0.01517913 +1 6.19013038 +1
Cr -0.14807850 +1 5.34235960 +1 3.08559075 +1
Cr -11.71661537 +1 3.58792364 +1 0.01553212 +1
Cr -5.93030031 +1 3.57933379 +1 0.00354212 +1
Cr -0.15898857 +1 1.77912691 +1 3.09198458 +1
Cr -11.71125217 +1 1.80766253 +1 3.10480113 +1
Br -4.48324417 +1 1.79652091 +1 1.02559880 +1
Br -4.47325870 +1 5.34496116 +1 1.03931235 +1
Br -4.48141979 +1 3.58159855 +1 4.12396626 +1
Br -7.38731109 +1 3.59388772 +1 2.05393442 +1
Br -7.38222462 +1 5.35476977 +1 -1.03060748 +1
Br -7.38509785 +1 1.79667839 +1 5.16922810 +1
Br -10.25556531 +1 1.82256348 +1 1.05463381 +1
Br -10.25629887 +1 5.36499945 +1 1.02888455 +1
Br -10.25575971 +1 3.57495328 +1 4.13922915 +1
Br 4.18381174 +1 3.54514524 +1 2.04988537 +1
Br 4.18575636 +1 5.34037501 +1 -1.02075510 +1
Br 4.18364823 +1 1.78694954 +1 5.13745732 +1
Br 1.29833466 +1 1.77056704 +1 1.04258660 +1
Br 1.29757293 +1 5.34804117 +1 1.03153651 +1
Br 1.29934789 +1 3.55788935 +1 4.10464483 +1
Br -1.60686782 +1 3.56332939 +1 2.07184039 +1
Br -1.60801172 +1 5.35787362 +1 -1.04651555 +1
Br -1.60756219 +1 1.77017976 +1 5.14708154 +1
Cr -5.92927264 +1 5.35821731 +1 3.09040527 +1
Tv 17.35196097 +1 -0.03179479 +1 -0.01810857 +1
Tv 0.01480685 +1 10.68292914 +1 -6.18624356 +1
Tv 0.00900824 +1 -0.00626622 +1 12.34670061 +1