SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:36:57 2021
No. of days remaining = 364
Empirical Formula: Bi16 Br48 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth tribromide (BiBr3) (ICSD 100294)
h=-66 hr=scribd
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -936.28930 KCAL/MOL = -3917.43442 KJ/MOL
H.o.F. per unit cell = -58.51808 KCAL, for 16 unit cells, unit cell = Bi1 Br3
TOTAL ENERGY = -12647.38688 EV
ELECTRONIC ENERGY = -39430027.49156 EV
CORE-CORE REPULSION = 39417380.10468 EV
VOLUME OF UNIT CELL = 491.615 CUBIC ANGSTROMS
DENSITY = 6.062 GRAMS/CC
A = 6.533 ANGSTROMS
B = 11.751 ANGSTROMS
C = 6.787 ANGSTROMS
ALPHA = 90.313 DEGREES
BETA = 109.335 DEGREES
GAMMA = 89.867 DEGREES
VOLUME OF CLUSTER = 1966.46149 ANGSTROMS**3 = 1184.230 CM**3/MOLE
GRADIENT NORM = 4.45351 = 0.55669 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 8.679634 EV
HOMO LUMO ENERGIES (EV) = -8.680 -2.252
MOLECULAR WEIGHT = 7179.0784
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: 0.04 GPa
Tv( 67) Pressure: 0.02 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 26 MINUTES AND 7.000 SECONDS
COMPUTATION TIME = 25 MINUTES AND 53.522 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth tribromide (BiBr3) (ICSD 100294)
h=-66 hr=scribd
Bi -0.16105811 +1 0.04873047 +1 -0.11637309 +1
Bi -4.12865669 +1 0.11528798 +1 -0.10733041 +1
Bi -6.07081562 +1 3.50623437 +1 -0.08964100 +1
Bi 1.74540408 +1 -3.35201693 +1 -0.09142031 +1
Br -2.13581400 +1 1.39201078 +1 -1.71256279 +1
Br -2.15995485 +1 -1.23689098 +1 1.47816445 +1
Br 3.72648029 +1 -2.02551139 +1 -1.68528752 +1
Br 3.70933964 +1 -4.69417494 +1 1.50547201 +1
Br -0.25503614 +1 -2.24950006 +1 -1.82948380 +1
Br -0.29332501 +1 2.35129178 +1 1.59820393 +1
Br -4.05114212 +1 2.40047649 +1 1.62395698 +1
Br -4.04744413 +1 -2.20779912 +1 -1.79746185 +1
Br -6.15370536 +1 1.20621678 +1 -1.81516684 +1
Br -6.14137649 +1 -0.96278269 +1 1.63798155 +1
Br 1.85870789 +1 -1.03439103 +1 1.60014042 +1
Br 1.84863439 +1 1.16955112 +1 -1.83013172 +1
Bi -0.14991709 +1 -2.15304967 +1 -6.30496319 +1
Bi -4.11533112 +1 -2.08518091 +1 -6.29465420 +1
Bi -6.05778956 +1 1.30301369 +1 -6.28176813 +1
Bi 1.75990655 +1 -5.55421309 +1 -6.27730900 +1
Br -2.12321943 +1 -0.79265795 +1 -7.88666530 +1
Br -2.14710663 +1 -3.42435687 +1 -4.69226742 +1
Br 3.73096859 +1 -4.21171597 +1 -7.86783211 +1
Br 3.72996468 +1 -6.85637603 +1 -4.65522822 +1
Br -0.26002377 +1 -4.45715578 +1 -8.00095449 +1
Br -0.26776730 +1 0.15464756 +1 -4.58701012 +1
Br -4.04874441 +1 0.19811520 +1 -4.55540653 +1
Br -4.00192626 +1 -4.41274467 +1 -7.97071260 +1
Br -6.16023642 +1 -1.00484914 +1 -7.98895318 +1
Br -6.13690190 +1 -3.16490936 +1 -4.56390381 +1
Br 1.87268855 +1 -3.23014057 +1 -4.58760335 +1
Br 1.87096874 +1 -1.03898892 +1 -8.00854571 +1
Bi -0.20903432 +1 6.84872812 +1 -0.11021757 +1
Bi -4.17356461 +1 6.90510290 +1 -0.10196231 +1
Bi -6.07892260 +1 10.30885690 +1 -0.09036490 +1
Bi 1.72209608 +1 3.46779964 +1 -0.11303507 +1
Br -2.17750915 +1 8.18337581 +1 -1.71213700 +1
Br -2.19705001 +1 5.54025660 +1 1.46693739 +1
Br 3.71547873 +1 4.81638489 +1 -1.66453424 +1
Br 3.68864722 +1 2.12200507 +1 1.48153878 +1
Br -0.27791987 +1 4.56774975 +1 -1.84780030 +1
Br -0.32155321 +1 9.16934844 +1 1.57783834 +1
Br -4.05482384 +1 9.20172954 +1 1.61239504 +1
Br -4.07088454 +1 4.60960560 +1 -1.82345756 +1
Br -6.16910171 +1 8.01805582 +1 -1.82744931 +1
Br -6.17388041 +1 5.79591326 +1 1.63468683 +1
Br 1.82045279 +1 5.76795398 +1 1.60740314 +1
Br 1.79813612 +1 7.94157531 +1 -1.85312531 +1
Bi -0.19606738 +1 4.64914694 +1 -6.30432885 +1
Bi -4.15985665 +1 4.70595596 +1 -6.29523881 +1
Bi -6.06568960 +1 8.10882711 +1 -6.30006846 +1
Bi 1.73485901 +1 1.26679767 +1 -6.31056082 +1
Br -2.16482084 +1 6.00594774 +1 -7.88514550 +1
Br -2.18476890 +1 3.35777738 +1 -4.70628947 +1
Br 3.73329230 +1 2.62869537 +1 -7.84194406 +1
Br 3.69810973 +1 -0.04856385 +1 -4.68537565 +1
Br -0.28863488 +1 2.35887302 +1 -8.02582081 +1
Br -0.30204779 +1 6.96821464 +1 -4.60351573 +1
Br -4.06164459 +1 7.00183999 +1 -4.57316622 +1
Br -4.03585065 +1 2.39857913 +1 -7.99478248 +1
Br -6.17410204 +1 5.80672608 +1 -8.01204518 +1
Br -6.16068134 +1 3.59948209 +1 -4.56071341 +1
Br 1.82866385 +1 3.56775569 +1 -4.58700589 +1
Br 1.83315427 +1 5.73478069 +1 -8.02873816 +1
Tv 0.01885952 +1 -4.35702009 +1 -12.31746497 +1
Tv 11.75057118 +1 -0.05047403 +1 0.00684103 +1
Tv -0.01586681 +1 13.57435656 +1 -0.03428067 +1