SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:45:08 2021
No. of days remaining = 364
Empirical Formula: C40 H40 N8 Co4 Br16 = 108 atoms
MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -239.95695 KCAL/MOL = -1003.97990 KJ/MOL
H.o.F. per unit cell = -59.98924 KCAL, for 4 unit cells, unit cell = C10 H10 N2 Co1 Br4
TOTAL ENERGY = -12125.64694 EV
ELECTRONIC ENERGY = -32974754.62558 EV
CORE-CORE REPULSION = 32962628.97863 EV
VOLUME OF UNIT CELL = 1334.833 CUBIC ANGSTROMS
DENSITY = 2.671 GRAMS/CC
A = 9.502 ANGSTROMS
B = 10.306 ANGSTROMS
C = 13.760 ANGSTROMS
ALPHA = 90.532 DEGREES
BETA = 90.278 DEGREES
GAMMA = 97.809 DEGREES
GRADIENT NORM = 14.84071 = 1.42805 PER ATOM
(SZ) = 6.000000
(S**2) = 42.006855
NO. OF ALPHA ELECTRONS = 200
NO. OF BETA ELECTRONS = 188
IONIZATION POTENTIAL = 6.955666 EV
ALPHA SOMO LUMO (EV) = -6.956 -3.124
BETA SOMO LUMO (EV) = -8.344 -3.122
MOLECULAR WEIGHT = 2147.0064
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.35 GPa
Tv( 110) Pressure: 0.47 GPa
Tv( 111) Pressure: 0.02 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 14 MINUTES AND 9.659 SECONDS
COMPUTATION TIME = 14 MINUTES AND 2.809 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
2,2'-Bipyridinedi-ium tetrabromo-cobalt(ii) (BPYRBC11)
Co -0.60251672 +1 0.47440962 +1 -0.32392631 +1
Br -3.06054004 +1 1.15799315 +1 -1.23450329 +1
Br -4.67477954 +1 4.13643964 +1 -2.14376787 +1
Br -5.89739004 +1 0.84768473 +1 -3.82056444 +1
Br -6.29944633 +1 0.39810712 +1 -0.00348963 +1
Co -5.38635793 +1 1.86376401 +1 -1.70086202 +1
Co -6.47441030 +1 -5.03004993 +1 -6.32135731 +1
Br -8.79520875 +1 -4.24100581 +1 -6.70730860 +1
Br -7.25447201 +1 -6.99156884 +1 -5.13027805 +1
Br -5.68884591 +1 -5.81688070 +1 -8.45780690 +1
Br -5.64922165 +1 -2.76461876 +1 -6.09301224 +1
Co -1.67545870 +1 -6.40496848 +1 -4.95567691 +1
Br -4.01022717 +1 -5.72488011 +1 -5.41180271 +1
Br -2.38091993 +1 -8.68710606 +1 -4.54642093 +1
Br -1.15658383 +1 -5.40694351 +1 -2.83058736 +1
Br -0.79471205 +1 -4.90537482 +1 -6.64018501 +1
Br 1.72624066 +1 -0.29295073 +1 0.03047541 +1
Br 0.15612598 +1 2.42256660 +1 -1.55290269 +1
Br -1.38854578 +1 1.28021519 +1 1.80358771 +1
Br -1.40507340 +1 -1.79992045 +1 -0.53851485 +1
N -2.67706897 +1 -2.40529883 +1 -6.03474773 +1
H -2.67535112 +1 -3.36399404 +1 -6.44609841 +1
C -2.44218634 +1 -2.25664218 +1 -4.70939116 +1
H -2.23226454 +1 -3.17616169 +1 -4.12793028 +1
C -2.47367755 +1 -0.99299104 +1 -4.11925097 +1
H -2.26534327 +1 -0.88821401 +1 -3.04748835 +1
C -2.78131988 +1 0.11591388 +1 -4.89638306 +1
H -2.83992441 +1 1.11428228 +1 -4.44436587 +1
C -3.02366655 +1 -0.05314271 +1 -6.26463599 +1
H -3.26466024 +1 0.83157413 +1 -6.86406320 +1
C -2.95896267 +1 -1.32311188 +1 -6.83592992 +1
C -3.18070372 +1 -1.59675440 +1 -8.27605333 +1
N -3.07943526 +1 -0.55241746 +1 -9.16100271 +1
H -2.81521284 +1 0.39811201 +1 -8.81836420 +1
C -3.32019638 +1 -0.73131857 +1 -10.48535887 +1
H -3.26465888 +1 0.16656214 +1 -11.13252986 +1
C -3.62799904 +1 -1.99310922 +1 -10.99176528 +1
H -3.82161027 +1 -2.12971242 +1 -12.06677801 +1
C -3.67718397 +1 -3.08056412 +1 -10.12530139 +1
H -3.87761216 +1 -4.09287844 +1 -10.50104899 +1
C -3.47719159 +1 -2.87193984 +1 -8.75833869 +1
H -3.56731820 +1 -3.73330312 +1 -8.08256994 +1
N 0.32627777 +1 -3.05874800 +1 1.82490565 +1
H 0.39260634 +1 -2.70268924 +1 0.84677269 +1
C -0.06119940 +1 -2.21327940 +1 2.80962644 +1
H -0.31103775 +1 -1.17516613 +1 2.51260993 +1
C -0.13524814 +1 -2.64804019 +1 4.13269809 +1
H -0.47500455 +1 -1.95695789 +1 4.91316515 +1
C 0.23033379 +1 -3.95112734 +1 4.44481927 +1
H 0.20405400 +1 -4.30556203 +1 5.48394471 +1
C 0.63752341 +1 -4.81123607 +1 3.41857352 +1
H 0.92778896 +1 -5.83373782 +1 3.68172892 +1
C 0.66758984 +1 -4.36301043 +1 2.09872904 +1
C 1.04336015 +1 -5.21270318 +1 0.94356903 +1
N 0.95971543 +1 -6.57575489 +1 1.08422595 +1
H 0.60587801 +1 -6.98748822 +1 1.97630802 +1
C 1.33061384 +1 -7.40639064 +1 0.07642419 +1
H 1.27938092 +1 -8.49539575 +1 0.27723411 +1
C 1.75959011 +1 -6.89744053 +1 -1.14899725 +1
H 2.05463472 +1 -7.57783184 +1 -1.96099463 +1
C 1.79820001 +1 -5.51979677 +1 -1.33789539 +1
H 2.09361174 +1 -5.09134695 +1 -2.30541160 +1
C 1.46037352 +1 -4.67732912 +1 -0.27518457 +1
H 1.53870517 +1 -3.59223070 +1 -0.42632770 +1
N -4.41039693 +1 -2.09690168 +1 -0.62345222 +1
H -4.42417950 +1 -1.13735993 +1 -0.21449188 +1
C -4.66195432 +1 -2.25197792 +1 -1.94516108 +1
H -4.89414391 +1 -1.33723212 +1 -2.52562424 +1
C -4.62118236 +1 -3.51584227 +1 -2.53390040 +1
H -4.84683079 +1 -3.62834713 +1 -3.60087931 +1
C -4.28542754 +1 -4.61845127 +1 -1.75993800 +1
H -4.21482400 +1 -5.61612760 +1 -2.21068565 +1
C -4.03122809 +1 -4.44304229 +1 -0.39470351 +1
H -3.76976374 +1 -5.32298999 +1 0.20239004 +1
C -4.10955958 +1 -3.17384651 +1 0.17664904 +1
C -3.87714945 +1 -2.89913270 +1 1.61491001 +1
N -3.94267573 +1 -3.94794513 +1 2.49823300 +1
H -4.20216064 +1 -4.90000376 +1 2.15847258 +1
C -3.67709156 +1 -3.76858437 +1 3.81819384 +1
H -3.69900958 +1 -4.66940600 +1 4.46303472 +1
C -3.38713680 +1 -2.50198955 +1 4.32280179 +1
H -3.17838585 +1 -2.36419010 +1 5.39522391 +1
C -3.37691768 +1 -1.41083331 +1 3.45978361 +1
H -3.18961921 +1 -0.39573365 +1 3.83554619 +1
C -3.59847685 +1 -1.61949952 +1 2.09633575 +1
H -3.53706207 +1 -0.75541743 +1 1.42070544 +1
N 2.25229060 +1 -4.71291599 +1 -6.64857230 +1
H 2.19629321 +1 -5.07956957 +1 -5.67384342 +1
C 2.66326063 +1 -5.53828530 +1 -7.64087830 +1
H 2.94526196 +1 -6.57103157 +1 -7.35410024 +1
C 2.72591517 +1 -5.09023154 +1 -8.95994182 +1
H 3.09267819 +1 -5.75935754 +1 -9.74662590 +1
C 2.31754166 +1 -3.79786763 +1 -9.26221752 +1
H 2.33071833 +1 -3.43475451 +1 -10.29824871 +1
C 1.88703337 +1 -2.95946204 +1 -8.22816323 +1
H 1.55728304 +1 -1.94757335 +1 -8.48589128 +1
C 1.88212298 +1 -3.41511664 +1 -6.91031720 +1
C 1.50132654 +1 -2.57408734 +1 -5.75031382 +1
N 1.53569124 +1 -1.20996433 +1 -5.90475067 +1
H 1.87596752 +1 -0.79704926 +1 -6.80073694 +1
C 1.12997137 +1 -0.38262932 +1 -4.90734223 +1
H 1.13077697 +1 0.70442927 +1 -5.12357633 +1
C 0.72669940 +1 -0.89422421 +1 -3.67461891 +1
H 0.40072342 +1 -0.21667050 +1 -2.87121592 +1
C 0.75179249 +1 -2.26952940 +1 -3.46690072 +1
H 0.47846477 +1 -2.69742016 +1 -2.49273956 +1
C 1.11899312 +1 -3.11096193 +1 -4.52109028 +1
H 1.08568835 +1 -4.19699016 +1 -4.35690157 +1
Tv 2.10638744 +1 8.58092519 +1 -3.49599025 +1
Tv 9.63396643 +1 -3.17224076 +1 1.82410704 +1
Tv -0.79638407 +1 5.28700272 +1 12.67838949 +1