SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:43:57 2021
No. of days remaining = 364
Empirical Formula: C24 H22 N6 Bi2 Br6 = 60 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Bromo)-2,2'-bipyridine-dibromo-bismuth(iii)) acetonitrile solvate (PURAU)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -41.36693 KCAL/MOL = -173.07922 KJ/MOL
H.o.F. per unit cell = -20.68346 KCAL, for 2 unit cells, unit cell = C12 H11 N3 Bi1 Br3
TOTAL ENERGY = -5942.58883 EV
ELECTRONIC ENERGY = -16761324.99241 EV
CORE-CORE REPULSION = 16755382.40358 EV
VOLUME OF UNIT CELL = 798.415 CUBIC ANGSTROMS
DENSITY = 2.687 GRAMS/CC
A = 8.559 ANGSTROMS
B = 10.150 ANGSTROMS
C = 11.331 ANGSTROMS
ALPHA = 59.900 DEGREES
BETA = 110.360 DEGREES
GAMMA = 99.769 DEGREES
GRADIENT NORM = 12.13258 = 1.56631 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 9.315111 EV
HOMO LUMO ENERGIES (EV) = -9.315 -1.790
MOLECULAR WEIGHT = 1291.8628
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.24 GPa
Tv( 62) Pressure: 0.48 GPa
Tv( 63) Pressure: -0.47 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 5 MINUTES AND 32.687 SECONDS
COMPUTATION TIME = 5 MINUTES AND 26.098 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis((mu-2-Bromo)-2,2'-bipyridine-dibromo-bismuth(iii)) acetonitrile solvate (PURAU)
Bi -0.01745598 +1 -0.49657910 +1 0.09921124 +1
Br -0.22203885 +1 -3.36326506 +1 -0.04156531 +1
Br -2.87250314 +1 -0.69598555 +1 0.31659544 +1
Br -0.00541274 +1 -0.11846684 +1 -2.61491263 +1
N 0.13450136 +1 0.01273402 +1 2.57002939 +1
C 0.43475761 +1 1.30211082 +1 2.86944421 +1
C 0.25930647 +1 1.82112399 +1 4.15755048 +1
C -0.18064741 +1 0.97694894 +1 5.17341378 +1
C -0.44420082 +1 -0.35571374 +1 4.87591029 +1
C -0.29068395 +1 -0.80023688 +1 3.55578516 +1
N 0.56748498 +1 1.90885387 +1 0.51833306 +1
C 0.97770518 +1 2.15842713 +1 1.79032517 +1
C 1.89033889 +1 3.17623653 +1 2.08787165 +1
C 2.37953978 +1 3.97162107 +1 1.05101724 +1
C 1.92039227 +1 3.74937441 +1 -0.24232762 +1
C 1.01318177 +1 2.70671604 +1 -0.47201947 +1
H 0.46063741 +1 2.87344311 +1 4.36400774 +1
H -0.31149507 +1 1.36216244 +1 6.18808232 +1
H -0.77026990 +1 -1.04322516 +1 5.65883256 +1
H -0.50911553 +1 -1.84115244 +1 3.27412713 +1
H 2.22956626 +1 3.33704838 +1 3.11013381 +1
H 3.11764986 +1 4.75354268 +1 1.26021378 +1
H 2.25964903 +1 4.36036549 +1 -1.08128025 +1
H 0.63218117 +1 2.50853505 +1 -1.48487631 +1
Bi 2.76840173 +1 -3.07501990 +1 -0.12082068 +1
Br 2.97604593 +1 -0.21006003 +1 0.01492456 +1
Br 5.62546497 +1 -2.85641613 +1 -0.37539058 +1
Br 2.77880310 +1 -3.57546933 +1 2.57483629 +1
N 3.98010615 +1 1.39631315 +1 6.20088564 +1
C 3.66837875 +1 0.12777924 +1 5.83192954 +1
C 3.80542570 +1 -0.30909678 +1 4.50942797 +1
C 4.22936657 +1 0.59679051 +1 3.54086903 +1
C 4.49714598 +1 1.90997456 +1 3.91060380 +1
C 4.37264568 +1 2.27336821 +1 5.25787247 +1
H 4.58761576 +1 3.29937023 +1 5.59579143 +1
H 4.80650763 +1 2.64450815 +1 3.16499323 +1
H 4.34807030 +1 0.27040638 +1 2.50559225 +1
H 3.58464640 +1 -1.34189050 +1 4.23755795 +1
C 3.15328844 +1 -0.79011780 +1 6.87448074 +1
N 3.58775678 +1 -0.60528670 +1 8.14959046 +1
C 3.15126015 +1 -1.44416913 +1 9.10948421 +1
C 2.22814112 +1 -2.46533823 +1 8.84762214 +1
C 1.75340900 +1 -2.62891997 +1 7.55176999 +1
C 2.23493831 +1 -1.79291756 +1 6.54393394 +1
H 1.88217100 +1 -1.90999574 +1 5.52013172 +1
H 1.00441780 +1 -3.39356358 +1 7.32151362 +1
H 1.88905705 +1 -3.10251869 +1 9.66498614 +1
H 3.54892332 +1 -1.29784280 +1 10.12496878 +1
N -4.68904497 +1 -1.01978027 +1 -5.37144552 +1
C -4.21805931 +1 -0.71800247 +1 -4.35531364 +1
C -3.65568464 +1 -0.37067999 +1 -3.08903139 +1
H -4.43502496 +1 -0.10277108 +1 -2.34229375 +1
H -3.06402609 +1 -1.19771579 +1 -2.64436606 +1
H -2.96726004 +1 0.49868023 +1 -3.15067488 +1
N -1.10068963 +1 -3.47336542 +1 5.66085421 +1
C -1.60168075 +1 -3.82974644 +1 4.67761576 +1
C -2.19662992 +1 -4.25206453 +1 3.44976627 +1
H -1.43604044 +1 -4.54021779 +1 2.69160523 +1
H -2.82125902 +1 -3.46174073 +1 2.98551023 +1
H -2.85278356 +1 -5.13849645 +1 3.57429111 +1
Tv 8.46643580 +1 1.20077712 +1 -0.37636945 +1
Tv -1.44462233 +1 -4.84775536 +1 -8.79919833 +1
Tv -5.11734799 +1 5.27810426 +1 -8.62235182 +1