SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:05:11 2021
No. of days remaining = 364
Empirical Formula: O18 Bi18 Br18 = 54 atoms
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth oxide bromide (BiOBr) (ICSD 61225)
h=-87.7 hr=hwic2002
GRADIENTS WERE INITIALLY ACCEPTABLY SMALL
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1618.79982 KCAL/MOL = -6773.05843 KJ/MOL
H.o.F. per unit cell = -89.93332 KCAL, for 18 unit cells, unit cell = O1 Bi1 Br1
TOTAL ENERGY = -11529.47077 EV
ELECTRONIC ENERGY = -24469498.73303 EV
CORE-CORE REPULSION = 24457969.26226 EV
VOLUME OF UNIT CELL = 124.426 CUBIC ANGSTROMS
DENSITY = 8.138 GRAMS/CC
A = 5.718 ANGSTROMS
B = 4.656 ANGSTROMS
C = 4.674 ANGSTROMS
ALPHA = 90.003 DEGREES
BETA = 90.097 DEGREES
GAMMA = 90.111 DEGREES
VOLUME OF CLUSTER = 1119.83002 ANGSTROMS**3 = 674.377 CM**3/MOLE
GRADIENT NORM = 3.24437 = 0.44150 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 6.553610 EV
HOMO LUMO ENERGIES (EV) = -6.554 -0.668
MOLECULAR WEIGHT = 5487.9084
Pressure required to constrain translation vectors
Tv( 55) Pressure: 0.04 GPa
Tv( 56) Pressure: -0.11 GPa
Tv( 57) Pressure: -0.05 GPa
SCF CALCULATIONS = 1
WALL-CLOCK TIME = 59.262 SECONDS
COMPUTATION TIME = 58.445 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bismuth oxide bromide (BiOBr) (ICSD 61225)
h=-87.7 hr=hwic2002
Bi -1.32960953 +1 -0.24246325 +1 -0.24816372 +1
Bi -3.99328095 +1 -2.03559468 +1 -1.62073864 +1
O -2.67359811 +1 -2.13646380 +1 0.37881237 +1
O -1.00951450 +1 0.12821469 +1 2.10111228 +1
Br -7.16149843 +1 -3.58614678 +1 -2.81909326 +1
Br 1.85509478 +1 1.30541151 +1 0.94495317 +1
Bi 0.30827778 +1 0.02918661 +1 4.10291884 +1
Bi -2.35486731 +1 -1.76573015 +1 2.72689094 +1
O -1.03476560 +1 -1.86682525 +1 4.72612645 +1
O 0.62750032 +1 0.40120432 +1 6.45163293 +1
Br -5.52509131 +1 -3.31631122 +1 1.53469310 +1
Br 3.48977349 +1 1.57689542 +1 5.29793426 +1
Bi 1.94037101 +1 0.30594179 +1 8.45801783 +1
Bi -0.71369170 +1 -1.49459399 +1 7.07570395 +1
O 0.59959163 +1 -1.59038544 +1 9.08011245 +1
O 2.26440796 +1 0.67442115 +1 10.80223535 +1
Br -3.89076538 +1 -3.04282583 +1 5.88079725 +1
Br 5.12960529 +1 1.85487349 +1 9.64682636 +1
Bi 0.37182888 +1 4.02321036 +1 -1.14936340 +1
Bi -2.28447530 +1 2.22570292 +1 -2.52758685 +1
O -0.97112775 +1 2.12249067 +1 -0.52689005 +1
O 0.68969439 +1 4.39028850 +1 1.19841311 +1
Br -5.47377520 +1 0.67582964 +1 -3.71762781 +1
Br 3.54690624 +1 5.57095445 +1 0.04618833 +1
Bi 2.00091214 +1 4.29330456 +1 3.20192257 +1
Bi -0.65105286 +1 2.49077830 +1 1.81971481 +1
O 0.66279948 +1 2.39277803 +1 3.82175274 +1
O 2.32553232 +1 4.66389366 +1 5.54794072 +1
Br -3.83452276 +1 0.94490010 +1 0.62603275 +1
Br 5.18559396 +1 5.84324476 +1 4.39308940 +1
Bi 3.63851340 +1 4.56759776 +1 7.55116534 +1
Bi 0.98506731 +1 2.76363925 +1 6.17131836 +1
O 2.29798650 +1 2.66916591 +1 8.17417200 +1
O 3.96438930 +1 4.93795137 +1 9.89917530 +1
Br -2.19612569 +1 1.21423481 +1 4.97624503 +1
Br 6.82316159 +1 6.11382682 +1 8.74344981 +1
Bi 2.06312055 +1 8.28374414 +1 -2.05289469 +1
Bi -0.59067204 +1 6.48544696 +1 -3.43226058 +1
O 0.72484396 +1 6.38649993 +1 -1.43007032 +1
O 2.37944466 +1 8.65546688 +1 0.29609569 +1
Br -3.77627439 +1 4.93797176 +1 -4.62553934 +1
Br 5.23315480 +1 9.83578375 +1 -0.86045370 +1
Bi 3.69705066 +1 8.55679825 +1 2.29505094 +1
Bi 1.04163663 +1 6.75652523 +1 0.91958441 +1
O 2.35696411 +1 6.65828219 +1 2.92036186 +1
O 4.01957441 +1 8.92686858 +1 4.64438542 +1
Br -2.13150703 +1 5.20830674 +1 -0.27513147 +1
Br 6.87307631 +1 10.10621145 +1 3.48934208 +1
Bi 5.33472097 +1 8.82973413 +1 6.64674694 +1
Bi 2.68115239 +1 7.02898169 +1 5.26704330 +1
O 3.99460834 +1 6.93140665 +1 7.26919159 +1
O 5.65586624 +1 9.19896898 +1 8.99556090 +1
Br -0.50435094 +1 5.47813914 +1 4.07667242 +1
Br 8.50229441 +1 10.37852181 +1 7.84389896 +1
Tv 4.92822619 +1 -2.33387539 +1 -1.71974377 +1
Tv 4.90915581 +1 0.81569815 +1 13.05072132 +1
Tv 5.08100292 +1 12.78507417 +1 -2.71121449 +1