SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 02:11:43 2021
No. of days remaining = 363
Empirical Formula: Fe24 Br72 = 96 atoms
MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) tribromide (FeBr3)
h=-64.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2573.55031 KCAL/MOL = -10767.73451 KJ/MOL
H.o.F. per unit cell = -107.23126 KCAL, for 24 unit cells, unit cell = Fe1 Br3
TOTAL ENERGY = -25698.38960 EV
ELECTRONIC ENERGY = -86152164.04177 EV
CORE-CORE REPULSION = 86126465.65217 EV
VOLUME OF UNIT CELL = 539.382 CUBIC ANGSTROMS
DENSITY = 5.459 GRAMS/CC
A = 16.444 ANGSTROMS
B = 6.152 ANGSTROMS
C = 6.147 ANGSTROMS
ALPHA = 119.846 DEGREES
BETA = 89.926 DEGREES
GAMMA = 90.042 DEGREES
VOLUME OF CLUSTER = 2157.52789 ANGSTROMS**3 = 1299.293 CM**3/MOLE
GRADIENT NORM = 18.02917 = 1.84009 PER ATOM
(SZ) = 0.000000
(S**2) = 12.107172
NO. OF ALPHA ELECTRONS = 348
NO. OF BETA ELECTRONS = 348
IONIZATION POTENTIAL = 10.583682 EV
ALPHA SOMO LUMO (EV) = -10.584 -2.117
BETA SOMO LUMO (EV) = -10.584 -2.117
MOLECULAR WEIGHT = 7093.4160
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.49 GPa
Tv( 98) Pressure: 0.34 GPa
Tv( 99) Pressure: 0.30 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 1 HOUR 32 MINUTES AND 1.422 SECONDS
COMPUTATION TIME = 1 HOUR 31 MINUTES AND 21.139 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(iii) tribromide (FeBr3)
h=-64.1 hr=crc
Fe -0.38851129 +1 0.03492843 +1 -0.03327256 +1
Fe -0.35648063 +1 -1.73514847 +1 3.04806212 +1
Fe -5.85249447 +1 -1.73950916 +1 3.08394688 +1
Fe -5.84617397 +1 -3.52530131 +1 0.01939401 +1
Fe -11.33417124 +1 -3.54080874 +1 0.03633811 +1
Br -7.21890282 +1 -1.76225832 +1 -1.00455213 +1
Br -7.20831838 +1 0.03771816 +1 2.05649409 +1
Br -7.20549491 +1 -3.52366352 +1 2.07068598 +1
Br -4.50117773 +1 -3.52470243 +1 -2.03950561 +1
Br -4.47756363 +1 0.03552908 +1 4.08686356 +1
Br -4.48953694 +1 -1.74500153 +1 1.03556016 +1
Br 3.76753224 +1 -3.50619510 +1 2.03226946 +1
Br 3.75018002 +1 -1.72431984 +1 -1.05760131 +1
Br 3.75938510 +1 0.05801834 +1 1.99715870 +1
Br -9.95599445 +1 0.02905763 +1 4.09651974 +1
Br -9.96762772 +1 -1.76264457 +1 1.04379619 +1
Br -9.97652329 +1 -3.54433757 +1 -2.01289852 +1
Br -1.72703042 +1 0.03273012 +1 2.02616424 +1
Br -1.72587699 +1 -3.51133750 +1 2.04268661 +1
Br -1.74534226 +1 -1.74688999 +1 -1.04960790 +1
Br 0.98714548 +1 -1.73067815 +1 0.98743439 +1
Br 0.96929964 +1 -3.52699233 +1 -2.06763282 +1
Br 1.00180967 +1 0.04365793 +1 4.06208601 +1
Fe -11.32290752 +1 0.01322099 +1 0.01052348 +1
Fe -0.41874412 +1 0.01036287 +1 -6.18938993 +1
Fe -0.38698983 +1 -1.75066586 +1 -3.10296967 +1
Fe -5.87633506 +1 -1.76428470 +1 -3.06364689 +1
Fe -5.87683312 +1 -3.55039675 +1 -6.13173776 +1
Fe -11.36436357 +1 -3.56758095 +1 -6.11819571 +1
Br -7.24896812 +1 -1.78466542 +1 -7.15489722 +1
Br -7.23688409 +1 0.00985028 +1 -4.09208317 +1
Br -7.23230995 +1 -3.54716722 +1 -4.07912545 +1
Br -4.53518335 +1 -3.54770883 +1 -8.19408734 +1
Br -4.50751549 +1 0.01461341 +1 -2.06051333 +1
Br -4.51874491 +1 -1.76897915 +1 -5.11520094 +1
Br 3.73409372 +1 -3.52483492 +1 -4.12352672 +1
Br 3.71982131 +1 -1.75390825 +1 -7.21259939 +1
Br 3.73280252 +1 0.02713064 +1 -4.15341165 +1
Br -9.98076970 +1 0.01229272 +1 -2.05023612 +1
Br -9.99441182 +1 -1.79170888 +1 -5.11092500 +1
Br -10.00382418 +1 -3.57403622 +1 -8.16606564 +1
Br -1.76044043 +1 0.01288115 +1 -4.12860098 +1
Br -1.75280543 +1 -3.53006484 +1 -4.10736811 +1
Br -1.77573513 +1 -1.77485962 +1 -7.20169489 +1
Br 0.95632319 +1 -1.75000912 +1 -5.16368845 +1
Br 0.94158733 +1 -3.55546253 +1 -8.22110805 +1
Br 0.96969684 +1 0.02954466 +1 -2.08590249 +1
Fe -11.35413537 +1 -0.01601342 +1 -6.14302333 +1
Fe -0.37840431 +1 5.37528068 +1 3.00610569 +1
Fe -0.34718445 +1 3.60624528 +1 6.08781292 +1
Fe -5.84324615 +1 3.60044087 +1 6.12218994 +1
Fe -5.83836281 +1 1.81262436 +1 3.06005924 +1
Fe -11.32530045 +1 1.80156625 +1 3.07467942 +1
Br -7.21050716 +1 3.57587859 +1 2.03485437 +1
Br -7.19668659 +1 5.38141589 +1 5.09534909 +1
Br -7.19817746 +1 1.81589405 +1 5.11223828 +1
Br -4.49386727 +1 1.81293556 +1 0.99968115 +1
Br -4.47007697 +1 5.37722215 +1 7.12548357 +1
Br -4.48337410 +1 3.59580905 +1 4.07136706 +1
Br 3.77693232 +1 1.83457583 +1 5.07048564 +1
Br 3.76028593 +1 3.61987504 +1 1.98168421 +1
Br 3.76687799 +1 5.40041201 +1 5.03616611 +1
Br -9.94393489 +1 5.37197485 +1 7.13532798 +1
Br -9.95819681 +1 3.57942100 +1 4.07971981 +1
Br -9.96980264 +1 1.79694848 +1 1.02329999 +1
Br -1.72082783 +1 5.37311103 +1 5.06631661 +1
Br -1.72101289 +1 1.83150420 +1 5.08582618 +1
Br -1.73610371 +1 3.59329486 +1 1.99057145 +1
Br 0.99523671 +1 3.60807664 +1 4.02800418 +1
Br 0.98262578 +1 1.81378364 +1 0.96957398 +1
Br 1.01060730 +1 5.38541064 +1 7.10384805 +1
Fe -11.31496369 +1 5.35763507 +1 3.04953317 +1
Fe -0.41001243 +1 5.35013624 +1 -3.14923317 +1
Fe -0.37711042 +1 3.58844357 +1 -0.06259206 +1
Fe -5.86853236 +1 3.57586053 +1 -0.02362218 +1
Fe -5.86795430 +1 1.78956465 +1 -3.09157550 +1
Fe -11.35496131 +1 1.77431369 +1 -3.07696960 +1
Br -7.24171676 +1 3.55460146 +1 -4.11676869 +1
Br -7.22398725 +1 5.35212285 +1 -1.05353842 +1
Br -7.22422552 +1 1.79242023 +1 -1.03654283 +1
Br -4.53100544 +1 1.78938369 +1 -5.15604141 +1
Br -4.49928689 +1 5.35776791 +1 0.97843555 +1
Br -4.51192781 +1 3.56986240 +1 -2.07715858 +1
Br 3.74580392 +1 1.81653206 +1 -1.08202615 +1
Br 3.73036101 +1 3.58981391 +1 -4.17175780 +1
Br 3.74192940 +1 5.36760549 +1 -1.11472211 +1
Br -9.97052803 +1 5.35506670 +1 0.99051298 +1
Br -9.98270469 +1 3.55143581 +1 -2.07534547 +1
Br -9.99673827 +1 1.76508971 +1 -5.13019002 +1
Br -1.75259685 +1 5.35190541 +1 -1.08992763 +1
Br -1.74763362 +1 1.81282006 +1 -1.06087346 +1
Br -1.76752918 +1 3.56612771 +1 -4.16276019 +1
Br 0.96463456 +1 3.58752065 +1 -2.12439091 +1
Br 0.95527037 +1 1.78571752 +1 -5.18582221 +1
Br 0.97759267 +1 5.37074107 +1 0.95297728 +1
Fe -11.34267834 +1 5.32687148 +1 -3.10140878 +1
Tv 16.44388839 +1 0.03846200 +1 -0.06605860 +1
Tv -0.05840729 +1 -0.04337154 +1 -12.30339368 +1
Tv 0.01538361 +1 10.68536911 +1 6.08090785 +1