SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 00:09:26 2021
No. of days remaining = 364
Empirical Formula: Fe18 Br36 = 54 atoms
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) dibromide (FeBr2) (ICSD 409571)
h=-59.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1336.23468 KCAL/MOL = -5590.80590 KJ/MOL
H.o.F. per unit cell = -74.23526 KCAL, for 18 unit cells, unit cell = Fe1 Br2
TOTAL ENERGY = -15245.39023 EV
ELECTRONIC ENERGY = -53533304.42259 EV
CORE-CORE REPULSION = 53518059.03236 EV
VOLUME OF UNIT CELL = 64.095 CUBIC ANGSTROMS
DENSITY = 5.587 GRAMS/CC
A = 5.616 ANGSTROMS
B = 3.632 ANGSTROMS
C = 3.634 ANGSTROMS
ALPHA = 120.144 DEGREES
BETA = 89.644 DEGREES
GAMMA = 90.259 DEGREES
VOLUME OF CLUSTER = 1153.71469 ANGSTROMS**3 = 694.783 CM**3/MOLE
GRADIENT NORM = 4.60996 = 0.62734 PER ATOM
NO. OF FILLED LEVELS = 198
IONIZATION POTENTIAL = 10.250158 EV
HOMO LUMO ENERGIES (EV) = -10.250 -2.105
MOLECULAR WEIGHT = 3881.7900
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.12 GPa
Tv( 56) Pressure: 0.17 GPa
Tv( 57) Pressure: 0.09 GPa
SCF CALCULATIONS = 10
WALL-CLOCK TIME = 15 MINUTES AND 41.023 SECONDS
COMPUTATION TIME = 15 MINUTES AND 34.034 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) dibromide (FeBr2) (ICSD 409571)
h=-59.7 hr=crc
Fe 0.30033191 +1 0.02663410 +1 0.01620713 +1
Br -1.45751583 +1 -1.80975437 +1 0.04572781 +1
Br 0.71310202 +1 -0.47301698 +1 -2.44139678 +1
Fe 5.37930077 +1 -0.43237902 +1 -2.32950775 +1
Br 3.62347528 +1 -2.27012837 +1 -2.30295782 +1
Br 5.79535682 +1 -0.92952393 +1 -4.78676770 +1
Fe 1.61585619 +1 -1.20334264 +1 3.17042649 +1
Br -0.14158548 +1 -3.03958880 +1 3.20013049 +1
Br 2.03001646 +1 -1.69867942 +1 0.71220738 +1
Fe 6.69707224 +1 -1.66014855 +1 0.82311453 +1
Br 4.94098272 +1 -3.49683745 +1 0.85030082 +1
Br 7.11368751 +1 -2.15496728 +1 -1.63500337 +1
Fe 2.93311716 +1 -2.43552402 +1 6.32421381 +1
Br 1.17361213 +1 -4.27042314 +1 6.35285732 +1
Br 3.34787323 +1 -2.92768366 +1 3.86567723 +1
Fe 8.01513697 +1 -2.89050653 +1 3.97827879 +1
Br 6.25727258 +1 -4.72636352 +1 4.00448390 +1
Br 8.42926592 +1 -3.38383053 +1 1.52108812 +1
Fe 0.32732727 +1 3.58374122 +1 -0.70861853 +1
Br -1.43353381 +1 1.75001459 +1 -0.67821243 +1
Br 0.74002770 +1 3.08428674 +1 -3.16588822 +1
Fe 5.40640259 +1 3.12871711 +1 -3.05611706 +1
Br 3.64819611 +1 1.29182208 +1 -3.02457149 +1
Br 5.82142215 +1 2.62970987 +1 -5.51344077 +1
Fe 1.64546373 +1 2.35647343 +1 2.44365594 +1
Br -0.11447216 +1 0.52266606 +1 2.47391506 +1
Br 2.06120987 +1 1.86115528 +1 -0.01448108 +1
Fe 6.72147573 +1 1.89841207 +1 0.09757717 +1
Br 4.96359341 +1 0.06205015 +1 0.12917305 +1
Br 7.13689209 +1 1.40287805 +1 -2.35946439 +1
Fe 2.96154340 +1 1.12592299 +1 5.60031308 +1
Br 1.20210348 +1 -0.70919982 +1 5.62845452 +1
Br 3.37587129 +1 0.63178041 +1 3.14260973 +1
Fe 8.04265415 +1 0.66953380 +1 3.25010568 +1
Br 6.28441142 +1 -1.16688703 +1 3.28216716 +1
Br 8.45480339 +1 0.17421133 +1 0.79192422 +1
Fe 0.35075031 +1 7.14617635 +1 -1.43339032 +1
Br -1.40520347 +1 5.30890103 +1 -1.40195119 +1
Br 0.76515468 +1 6.65014167 +1 -3.89114916 +1
Fe 5.43510358 +1 6.69038704 +1 -3.78320803 +1
Br 3.67733301 +1 4.85561914 +1 -3.75301094 +1
Br 5.84719940 +1 6.19230449 +1 -6.24202777 +1
Fe 1.66804472 +1 5.91809892 +1 1.71937153 +1
Br -0.08731201 +1 4.08120544 +1 1.74917630 +1
Br 2.08387916 +1 5.42053040 +1 -0.73831328 +1
Fe 6.75002654 +1 5.46166672 +1 -0.62851888 +1
Br 4.99229802 +1 3.62598957 +1 -0.59834917 +1
Br 7.16524271 +1 4.96378516 +1 -3.08514618 +1
Fe 2.98558751 +1 4.68820607 +1 4.87230745 +1
Br 1.22958923 +1 2.85119214 +1 4.90246127 +1
Br 3.40085831 +1 4.19437763 +1 2.41341072 +1
Fe 8.06737568 +1 4.23186795 +1 2.52325278 +1
Br 6.31036157 +1 2.39444475 +1 2.55584832 +1
Br 8.47904091 +1 3.73311872 +1 0.06516319 +1
Tv 10.16737850 +1 -0.95481954 +1 -4.67880076 +1
Tv 3.95275207 +1 -3.68575506 +1 9.45986961 +1
Tv 0.07704367 +1 10.68220842 +1 -2.17520432 +1