SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:33:19 2021
No. of days remaining = 364
Empirical Formula: C24 H72 N8 Cu8 Br8 = 120 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis((mu-3-Bromo)-triethylamino-copper) (DEWKEV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -407.96500 KCAL/MOL = -1706.92557 KJ/MOL
H.o.F. per unit cell = -50.99563 KCAL, for 8 unit cells, unit cell = C3 H9 N1 Cu1 Br1
TOTAL ENERGY = -12615.66560 EV
ELECTRONIC ENERGY = -28273593.01710 EV
CORE-CORE REPULSION = 28260977.35150 EV
VOLUME OF UNIT CELL = 1884.018 CUBIC ANGSTROMS
DENSITY = 1.428 GRAMS/CC
A = 12.615 ANGSTROMS
B = 11.809 ANGSTROMS
C = 12.647 ANGSTROMS
ALPHA = 89.622 DEGREES
BETA = 89.531 DEGREES
GAMMA = 89.546 DEGREES
GRADIENT NORM = 12.73804 = 1.16282 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 8.467980 EV
HOMO LUMO ENERGIES (EV) = -8.468 1.177
MOLECULAR WEIGHT = 1620.4864
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.08 GPa
Tv( 122) Pressure: 0.33 GPa
Tv( 123) Pressure: 0.37 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 8 MINUTES AND 11.602 SECONDS
COMPUTATION TIME = 8 MINUTES AND 1.274 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tetrakis((mu-3-Bromo)-triethylamino-copper) (DEWKEV)
Cu -0.05335164 +1 -0.13831043 +1 -0.00723897 +1
Br 2.51023005 +1 -0.01856596 +1 -0.03597835 +1
N -0.83611183 +1 1.70817888 +1 0.06094443 +1
Br -0.63290625 +1 -1.57209007 +1 2.05465272 +1
Br -0.68204695 +1 -1.54648443 +1 -2.08220116 +1
Cu 1.82038922 +1 -1.99228332 +1 1.45073646 +1
Cu 1.78781310 +1 -1.97474161 +1 -1.53332423 +1
Cu -0.57758412 +1 -3.09620388 +1 -0.01949291 +1
Br 1.80652134 +1 -4.08421413 +1 -0.05355989 +1
N 2.95201518 +1 -2.10129028 +1 3.09098952 +1
N 2.96409936 +1 -2.09811969 +1 -3.14199789 +1
N -2.01122302 +1 -4.50418177 +1 0.03796203 +1
Cu -4.40689671 +1 9.72451969 +1 0.01967901 +1
Br -1.84042214 +1 9.86099713 +1 0.04466430 +1
N -5.29880712 +1 11.52875663 +1 -0.04302058 +1
Br -4.99788094 +1 8.29374793 +1 2.08308512 +1
Br -4.95554668 +1 8.29079396 +1 -2.04583820 +1
Cu -2.52978767 +1 7.87866969 +1 1.53164883 +1
Cu -2.50170230 +1 7.87767700 +1 -1.44850127 +1
Cu -4.87611146 +1 6.75377847 +1 0.01763306 +1
Br -2.48466403 +1 5.77428764 +1 0.04052580 +1
N -1.42196344 +1 7.69616431 +1 3.17979233 +1
N -1.43117444 +1 7.70473880 +1 -3.12179959 +1
N -6.34105657 +1 5.37718450 +1 -0.02678651 +1
C 0.24455613 +1 2.72636958 +1 0.11844670 +1
C -1.65028134 +1 1.91320433 +1 -1.16579145 +1
C -1.70147340 +1 1.83478020 +1 1.26283771 +1
C 4.38636239 +1 -2.10802015 +1 2.70336539 +1
C 2.61429351 +1 -3.36180002 +1 3.80111887 +1
C 2.67452428 +1 -0.93315724 +1 3.96594988 +1
C 4.39154892 +1 -2.10423363 +1 -2.72917550 +1
C 2.64171407 +1 -3.35952399 +1 -3.85808119 +1
C 2.70082981 +1 -0.93093221 +1 -4.02302784 +1
C -1.36585713 +1 -5.84188508 +1 0.08544659 +1
C -2.84670475 +1 -4.39077591 +1 -1.18678438 +1
C -2.86594547 +1 -4.31865072 +1 1.24032101 +1
C -4.25436087 +1 12.58418605 +1 -0.09087974 +1
C -6.13503691 +1 11.70096681 +1 1.17379288 +1
C -6.15826612 +1 11.62360021 +1 -1.25213674 +1
C 0.01409466 +1 7.66771799 +1 2.79822252 +1
C -1.78889522 +1 6.42732650 +1 3.86063302 +1
C -1.67920414 +1 8.84813474 +1 4.08217032 +1
C 0.01134186 +1 7.67780435 +1 -2.76566462 +1
C -1.80852163 +1 6.43740135 +1 -3.79930701 +1
C -1.70588847 +1 8.85909955 +1 -4.01589778 +1
C -5.69834145 +1 4.03772453 +1 -0.06273552 +1
C -7.18542509 +1 5.56134009 +1 -1.23573039 +1
C -7.18448847 +1 5.49952743 +1 1.19001296 +1
H 0.86606246 +1 2.55453369 +1 1.01344095 +1
H 0.89124966 +1 2.63137778 +1 -0.76988752 +1
H -0.12222400 +1 3.76284261 +1 0.15707366 +1
H -1.01054468 +1 1.79210089 +1 -2.05670895 +1
H -2.44666281 +1 1.15108816 +1 -1.21161567 +1
H -2.12609847 +1 2.90313262 +1 -1.22621783 +1
H -1.09667603 +1 1.67184252 +1 2.17123018 +1
H -2.48846993 +1 1.06152302 +1 1.23351633 +1
H -2.19257209 +1 2.81476578 +1 1.35658779 +1
H 5.07707780 +1 -2.21330922 +1 3.55312671 +1
H 4.57415527 +1 -2.94385610 +1 2.00704529 +1
H 4.63284404 +1 -1.16791517 +1 2.18151745 +1
H 3.17247731 +1 -3.51342301 +1 4.73666237 +1
H 2.82102644 +1 -4.22281882 +1 3.14315749 +1
H 1.53806079 +1 -3.36961693 +1 4.04458834 +1
H 3.28079952 +1 -0.90920124 +1 4.88350170 +1
H 1.61230444 +1 -0.93594894 +1 4.26332685 +1
H 2.86718760 +1 -0.00243682 +1 3.40437234 +1
H 5.09568829 +1 -2.21481089 +1 -3.56747982 +1
H 4.56568009 +1 -2.93640533 +1 -2.02483738 +1
H 4.63087948 +1 -1.16174241 +1 -2.20785866 +1
H 3.21227623 +1 -3.50684411 +1 -4.78615481 +1
H 2.84386624 +1 -4.22078576 +1 -3.19931690 +1
H 1.56866778 +1 -3.37174180 +1 -4.11616903 +1
H 3.31459516 +1 -0.91262582 +1 -4.93617828 +1
H 1.64107821 +1 -0.92943250 +1 -4.32933815 +1
H 2.89525980 +1 0.00084511 +1 -3.46366949 +1
H -0.72555284 +1 -5.90948030 +1 0.98096763 +1
H -0.72620245 +1 -5.97543857 +1 -0.80350917 +1
H -2.07373945 +1 -6.68208171 +1 0.11646145 +1
H -2.20954966 +1 -4.50847279 +1 -2.07960969 +1
H -3.65315952 +1 -5.13628767 +1 -1.24991813 +1
H -3.30648894 +1 -3.38826642 +1 -1.22626884 +1
H -2.24553706 +1 -4.39545254 +1 2.14913843 +1
H -3.68065481 +1 -5.05295547 +1 1.32624067 +1
H -3.31542043 +1 -3.31122214 +1 1.21947184 +1
H -3.59639812 +1 12.40961673 +1 -0.95904472 +1
H -3.63573717 +1 12.53834532 +1 0.82088678 +1
H -4.65306458 +1 13.60693412 +1 -0.17263334 +1
H -5.50015351 +1 11.62231202 +1 2.07254360 +1
H -6.88880415 +1 10.89623285 +1 1.21761751 +1
H -6.66414175 +1 12.66456691 +1 1.22021146 +1
H -5.53840418 +1 11.50295169 +1 -2.15666821 +1
H -6.90290115 +1 10.80954690 +1 -1.23717281 +1
H -6.69956900 +1 12.57793143 +1 -1.34007555 +1
H 0.69929857 +1 7.53851492 +1 3.64924397 +1
H 0.18965766 +1 6.83752728 +1 2.09211027 +1
H 0.28002807 +1 8.61042924 +1 2.29064981 +1
H -1.24418925 +1 6.24946531 +1 4.79933348 +1
H -1.58797144 +1 5.57577949 +1 3.18844499 +1
H -2.86809609 +1 6.43272853 +1 4.09029874 +1
H -1.08014353 +1 8.83420903 +1 5.00489006 +1
H -2.74300697 +1 8.86307251 +1 4.37178172 +1
H -1.45851475 +1 9.78845465 +1 3.54831102 +1
H 0.68159811 +1 7.55507174 +1 -3.62921639 +1
H 0.20165628 +1 6.84473709 +1 -2.06716042 +1
H 0.28310382 +1 8.61841938 +1 -2.25689552 +1
H -1.27825026 +1 6.26111482 +1 -4.74646335 +1
H -1.59811374 +1 5.58501515 +1 -3.13103641 +1
H -2.89126716 +1 6.44318578 +1 -4.01289928 +1
H -1.11672652 +1 8.85428411 +1 -4.94418399 +1
H -2.77242857 +1 8.86781378 +1 -4.29527703 +1
H -1.48745513 +1 9.79809570 +1 -3.47868838 +1
H -5.05143076 +1 3.96411694 +1 -0.95348629 +1
H -6.40744674 +1 3.19864132 +1 -0.09435526 +1
H -5.06483223 +1 3.90846297 +1 0.83111315 +1
H -6.55963008 +1 5.47723297 +1 -2.14028733 +1
H -8.00306845 +1 4.83058491 +1 -1.32327712 +1
H -7.63037288 +1 6.57130964 +1 -1.22270601 +1
H -6.55940149 +1 5.37065601 +1 2.08894501 +1
H -8.00250094 +1 4.76481925 +1 1.24238283 +1
H -7.63043975 +1 6.50886959 +1 1.22798821 +1
Tv -1.39780908 +1 -8.86854907 +1 8.86244511 +1
Tv 11.62846056 +1 -2.05653238 +1 -0.09065391 +1
Tv -1.54545171 +1 -8.82462267 +1 -8.92708761 +1