SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:52:09 2021
No. of days remaining = 364
Empirical Formula: C24 H48 O12 Bi4 Br12 = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-((18-Crown-6)-dibromo-bismuth(iii) bis(mu-2-bromo)-dibromo-bismuth(iii)) KOZMAN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -789.70544 KCAL/MOL = -3304.12758 KJ/MOL
H.o.F. per unit cell = -197.42636 KCAL, for 4 unit cells, unit cell = C6 H12 O3 Bi1 Br3
TOTAL ENERGY = -10299.92501 EV
ELECTRONIC ENERGY = -26444733.19757 EV
CORE-CORE REPULSION = 26434433.27256 EV
VOLUME OF UNIT CELL = 1227.728 CUBIC ANGSTROMS
DENSITY = 3.142 GRAMS/CC
A = 14.785 ANGSTROMS
B = 8.373 ANGSTROMS
C = 11.301 ANGSTROMS
ALPHA = 105.893 DEGREES
BETA = 71.707 DEGREES
GAMMA = 80.417 DEGREES
GRADIENT NORM = 12.44451 = 1.24445 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 9.290233 EV
HOMO LUMO ENERGIES (EV) = -9.290 -2.582
MOLECULAR WEIGHT = 2323.4056
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.32 GPa
Tv( 102) Pressure: 0.26 GPa
Tv( 103) Pressure: 0.31 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 9 MINUTES AND 36.906 SECONDS
COMPUTATION TIME = 9 MINUTES AND 26.618 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-((18-Crown-6)-dibromo-bismuth(iii) bis(mu-2-bromo)-dibromo-bismuth(iii)) KOZMAN)
Bi -0.05885126 +1 -0.21782852 +1 0.28704412 +1
Br -0.14457293 +1 -5.53661702 +1 2.31605678 +1
Br -1.71300766 +1 -1.60361941 +1 2.37015894 +1
Br 1.92577576 +1 -4.91052244 +1 5.37595282 +1
Br -1.87246959 +1 -3.73504950 +1 5.40094073 +1
Br 1.91017786 +1 -1.87027053 +1 1.63165061 +1
Br -1.67739473 +1 1.49877127 +1 -1.35289702 +1
Br 0.39692843 +1 2.11467942 +1 1.69965400 +1
Br 2.04601233 +1 0.25298833 +1 -1.43220816 +1
Bi 0.27339540 +1 -3.21312209 +1 3.74523219 +1
Bi -11.21173433 +1 1.80726600 +1 -2.03073244 +1
Br -9.38083435 +1 0.20646056 +1 -0.81232022 +1
Br -9.23918207 +1 2.33637742 +1 -3.83770566 +1
O 0.37322489 +1 -6.71390994 +1 -3.63464538 +1
O 2.12811653 +1 -7.57331768 +1 -5.62396124 +1
O 1.08863393 +1 -5.23913506 +1 -6.59306448 +1
O 1.06849044 +1 -3.29744525 +1 -4.62250439 +1
O 3.60489201 +1 -3.55816952 +1 -3.55235544 +1
O 2.04067007 +1 -5.20178156 +1 -2.00894329 +1
C 0.07598147 +1 -7.91492079 +1 -4.34332955 +1
C 1.34382280 +1 -8.52918633 +1 -4.90293175 +1
C 1.76001100 +1 -7.45632731 +1 -7.00359702 +1
C 0.63874127 +1 -6.45488462 +1 -7.20924757 +1
C 0.00233919 +1 -4.30855142 +1 -6.44248633 +1
C 0.67069257 +1 -3.02475565 +1 -5.97325512 +1
C 1.66656368 +1 -2.16546805 +1 -3.99639357 +1
C 3.17657224 +1 -2.28994646 +1 -4.06207078 +1
C 3.74716350 +1 -3.58224836 +1 -2.12852824 +1
C 2.45195013 +1 -3.95636021 +1 -1.42912346 +1
C 0.67755038 +1 -5.50710937 +1 -1.66271906 +1
C 0.44937040 +1 -6.90694478 +1 -2.21233414 +1
H -0.46360855 +1 -8.64199267 +1 -3.70791551 +1
H -0.62279500 +1 -7.55367635 +1 -5.12851555 +1
H 1.11687447 +1 -9.40113801 +1 -5.54530761 +1
H 2.04945855 +1 -8.86213050 +1 -4.11294192 +1
H 2.71653250 +1 -7.14227344 +1 -7.47831558 +1
H 1.48284298 +1 -8.44748352 +1 -7.41457847 +1
H -0.31934448 +1 -6.78514127 +1 -6.76761204 +1
H 0.48084813 +1 -6.24179488 +1 -8.28436609 +1
H -0.48910376 +1 -4.16955041 +1 -7.42646342 +1
H -0.73339511 +1 -4.69373606 +1 -5.70694854 +1
H -0.05607133 +1 -2.18668183 +1 -5.94778919 +1
H 1.54668314 +1 -2.74957351 +1 -6.59054453 +1
H 1.29572380 +1 -1.21507906 +1 -4.41977309 +1
H 1.28056674 +1 -2.24051969 +1 -2.95727814 +1
H 3.68500596 +1 -1.46882502 +1 -3.52105224 +1
H 3.56731260 +1 -2.30944507 +1 -5.09978792 +1
H 4.54641102 +1 -4.34284812 +1 -1.98405992 +1
H 4.12649008 +1 -2.60581453 +1 -1.76311005 +1
H 1.66565262 +1 -3.18692991 +1 -1.54304280 +1
H 2.61274467 +1 -4.13457032 +1 -0.34802717 +1
H 0.57472529 +1 -5.47930200 +1 -0.56119720 +1
H -0.00571466 +1 -4.76082580 +1 -2.11662420 +1
H -0.51772364 +1 -7.32162286 +1 -1.86230325 +1
H 1.25807119 +1 -7.61605779 +1 -1.95602316 +1
Bi -5.88964870 +1 -6.35468827 +1 0.45386694 +1
Br -7.70547395 +1 -4.74056275 +1 -0.77738567 +1
Br -7.88253039 +1 -6.89855453 +1 2.24076459 +1
O -3.92135025 +1 -5.11216677 +1 -0.36146933 +1
O -5.69378281 +1 -4.23431991 +1 1.62135427 +1
O -4.65104832 +1 -6.56638524 +1 2.58241329 +1
O -4.62925359 +1 -8.49124937 +1 0.59482492 +1
O -7.18094062 +1 -8.22304440 +1 -0.45336714 +1
O -5.60873499 +1 -6.58424853 +1 -1.99338040 +1
C -3.62064734 +1 -3.91954214 +1 0.35966421 +1
C -4.88710215 +1 -3.29136544 +1 0.90769169 +1
C -5.33948557 +1 -4.35978812 +1 3.00385646 +1
C -4.21377364 +1 -5.35484485 +1 3.21474018 +1
C -3.55719322 +1 -7.48539925 +1 2.41625051 +1
C -4.22181763 +1 -8.76946296 +1 1.94188374 +1
C -5.23922652 +1 -9.61738630 +1 -0.02952770 +1
C -6.74791109 +1 -9.49013022 +1 0.05547328 +1
C -7.32901008 +1 -8.19983443 +1 -1.87678123 +1
C -6.04160708 +1 -7.81602056 +1 -2.58568851 +1
C -4.24043335 +1 -6.29934624 +1 -2.34213530 +1
C -3.98299882 +1 -4.90842968 +1 -1.78336195 +1
H -3.06506954 +1 -3.19402508 +1 -0.26307241 +1
H -2.93403048 +1 -4.29341844 +1 1.14957382 +1
H -4.65566544 +1 -2.42336887 +1 1.55413131 +1
H -5.58001950 +1 -2.94884067 +1 0.10986251 +1
H -6.29874399 +1 -4.68413174 +1 3.46584365 +1
H -5.07313703 +1 -3.36843347 +1 3.42184257 +1
H -3.25316033 +1 -5.01264576 +1 2.78717399 +1
H -4.06471539 +1 -5.57721574 +1 4.28902219 +1
H -3.05732597 +1 -7.63016481 +1 3.39499498 +1
H -2.82942799 +1 -7.08569757 +1 1.68084002 +1
H -3.49267614 +1 -9.60522402 +1 1.90851578 +1
H -5.09376922 +1 -9.04806033 +1 2.56323476 +1
H -4.86529969 +1 -10.57178907 +1 0.38285420 +1
H -4.86836906 +1 -9.53419853 +1 -1.07358686 +1
H -7.26632624 +1 -10.31086793 +1 -0.47619962 +1
H -7.12431482 +1 -9.46663956 +1 1.09830478 +1
H -8.13611212 +1 -7.44703219 +1 -2.01715389 +1
H -7.70190598 +1 -9.18018391 +1 -2.23970479 +1
H -5.25986673 +1 -8.59363817 +1 -2.50136736 +1
H -6.21723996 +1 -7.61285609 +1 -3.66007026 +1
H -4.14022710 +1 -6.32107650 +1 -3.44409821 +1
H -3.56982946 +1 -7.06180869 +1 -1.89690473 +1
H -3.00416190 +1 -4.51401837 +1 -2.12462209 +1
H -4.77045122 +1 -4.17615396 +1 -2.03984686 +1
Tv 14.12332931 +1 4.01783919 +1 -1.72608777 +1
Tv 3.16677659 +1 -2.91718253 +1 7.18118423 +1
Tv 0.59509662 +1 11.26322328 +1 0.70459275 +1