SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:09:03 2021
No. of days remaining = 364
Empirical Formula: C32 H48 Cu4 S16 = 100 atoms
MERS=(1,1,1) UHF MS=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,1-Dimethylethylene-2,2-dithiolato-S,S')-copper(ii) (COYZOG)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 45.26245 KCAL/MOL = 189.37811 KJ/MOL
H.o.F. per unit cell = 11.31561 KCAL, for 4 unit cells, unit cell = C8 H12 Cu1 S4
TOTAL ENERGY = -10113.49388 EV
ELECTRONIC ENERGY = -25719868.10591 EV
CORE-CORE REPULSION = 25709754.61203 EV
VOLUME OF UNIT CELL = 1355.351 CUBIC ANGSTROMS
DENSITY = 1.470 GRAMS/CC
A = 7.443 ANGSTROMS
B = 11.941 ANGSTROMS
C = 15.988 ANGSTROMS
ALPHA = 87.368 DEGREES
BETA = 107.305 DEGREES
GAMMA = 90.747 DEGREES
GRADIENT NORM = 7.92940 = 0.79294 PER ATOM
(SZ) = 2.000000
(S**2) = 11.681758
NO. OF ALPHA ELECTRONS = 160
NO. OF BETA ELECTRONS = 156
IONIZATION POTENTIAL = 7.873416 EV
ALPHA SOMO LUMO (EV) = -7.873 -2.811
BETA SOMO LUMO (EV) = -7.878 -2.917
MOLECULAR WEIGHT = 1199.8752
Pressure required to constrain translation vectors
Tv( 101) Pressure: -0.02 GPa
Tv( 102) Pressure: 0.03 GPa
Tv( 103) Pressure: 0.33 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 14 MINUTES AND 44.449 SECONDS
COMPUTATION TIME = 14 MINUTES AND 23.139 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=2 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,1-Dimethylethylene-2,2-dithiolato-S,S')-copper(ii) (COYZOG)
Cu -0.26619060 +1 -1.00514362 +1 0.59789419 +1
S 0.28690101 +1 9.86676132 +1 -1.49915859 +1
S -0.78231112 +1 2.04475367 +1 0.41864662 +1
C 0.62732162 +1 8.17306806 +1 -1.86355612 +1
C 1.87627017 +1 7.63665992 +1 -1.62934638 +1
C 2.15268504 +1 6.18319036 +1 -1.76577741 +1
H 2.91921606 +1 5.84357778 +1 -1.04850256 +1
H 2.52303229 +1 5.94857126 +1 -2.78213539 +1
H 1.28023148 +1 5.53526572 +1 -1.58985388 +1
C 3.05455211 +1 8.44655257 +1 -1.23535946 +1
H 3.08374759 +1 9.43960446 +1 -1.71477308 +1
H 4.00762588 +1 7.95726587 +1 -1.50333322 +1
H 3.08491842 +1 8.60590188 +1 -0.14361547 +1
S -2.36227349 +1 -0.41194163 +1 0.19527638 +1
S -0.64506256 +1 7.29611896 +1 -2.51677107 +1
C -2.26584994 +1 1.35087509 +1 0.08157877 +1
C -3.39320971 +1 2.07887070 +1 -0.25863337 +1
C -3.40740649 +1 3.55460562 +1 -0.39553159 +1
H -3.67215107 +1 3.84547912 +1 -1.42898504 +1
H -4.17365146 +1 4.00920639 +1 0.26266817 +1
H -2.46216741 +1 4.06377906 +1 -0.16856560 +1
C -4.70216446 +1 1.44188702 +1 -0.54310977 +1
H -4.96162884 +1 0.64750238 +1 0.17693645 +1
H -5.53818647 +1 2.16122937 +1 -0.52518803 +1
H -4.71057920 +1 0.97240507 +1 -1.54377096 +1
Cu -2.57907032 +1 -1.99409200 +1 -3.00315963 +1
S -5.76038276 +1 8.52120176 +1 -4.54379899 +1
S -2.61183426 +1 0.91587549 +1 -3.92683509 +1
C -5.67580331 +1 7.03998308 +1 -3.58017404 +1
C -6.72532612 +1 6.14748392 +1 -3.55990931 +1
C -6.66058788 +1 4.83124235 +1 -2.87993299 +1
H -6.85829830 +1 4.00985688 +1 -3.59285713 +1
H -7.43596420 +1 4.74793671 +1 -2.09094328 +1
H -5.70641560 +1 4.59035054 +1 -2.39211900 +1
C -8.02385221 +1 6.40068960 +1 -4.23385799 +1
H -8.37322683 +1 7.44002357 +1 -4.12936881 +1
H -8.83366001 +1 5.76664891 +1 -3.82642246 +1
H -7.97050159 +1 6.17041959 +1 -5.31141886 +1
S -0.60475483 +1 -0.93996355 +1 -2.87456000 +1
S -4.24591293 +1 6.82001619 +1 -2.72687268 +1
C -1.06401999 +1 0.70696750 +1 -3.33105117 +1
C -0.14735154 +1 1.73955877 +1 -3.20459473 +1
C -0.46941845 +1 3.15806086 +1 -3.49485463 +1
H -0.33141051 +1 3.78140263 +1 -2.59125910 +1
H 0.20301625 +1 3.56876262 +1 -4.26885787 +1
H -1.49686430 +1 3.35054401 +1 -3.83280554 +1
C 1.24588369 +1 1.51292326 +1 -2.75136918 +1
H 1.76495956 +1 0.75214810 +1 -3.36399673 +1
H 1.86644812 +1 2.42030083 +1 -2.78758711 +1
H 1.28922886 +1 1.14306659 +1 -1.71076745 +1
Cu 5.77327177 +1 6.16105467 +1 -3.81481962 +1
S 8.90136301 +1 5.17706098 +1 -4.09292449 +1
S 6.31075367 +1 -2.13252879 +1 -2.50991915 +1
C 8.79588070 +1 3.44188840 +1 -4.45252992 +1
C 9.90494571 +1 2.65636822 +1 -4.25360398 +1
C 9.85754482 +1 1.17994623 +1 -4.38395583 +1
H 9.33185052 +1 0.73183023 +1 -3.51741941 +1
H 10.85270341 +1 0.71359355 +1 -4.42825458 +1
H 9.31625252 +1 0.83712819 +1 -5.28091823 +1
C 11.21879659 +1 3.22513210 +1 -3.86040805 +1
H 11.55451957 +1 4.01438804 +1 -4.55229901 +1
H 12.02247999 +1 2.47534107 +1 -3.82796155 +1
H 11.17447475 +1 3.69225410 +1 -2.85572258 +1
S 5.97641784 +1 -4.93605019 +1 -3.45570649 +1
S 7.34752138 +1 2.82178563 +1 -5.04324208 +1
C 5.28348803 +1 -3.29317589 +1 -3.16107823 +1
C 3.96587115 +1 -3.00184692 +1 -3.44383619 +1
C 3.42202569 +1 -1.62137570 +1 -3.36535993 +1
H 2.58201152 +1 -1.46498141 +1 -4.06310725 +1
H 3.02934439 +1 -1.40738611 +1 -2.35637185 +1
H 4.15367025 +1 -0.83138164 +1 -3.59856979 +1
C 2.95045826 +1 -4.02564963 +1 -3.81162684 +1
H 2.94123257 +1 -4.88077037 +1 -3.11659793 +1
H 1.92487427 +1 -3.62116699 +1 -3.78586842 +1
H 3.09040745 +1 -4.37636654 +1 -4.85744695 +1
Cu 3.20201388 +1 5.35538356 +1 -6.35835236 +1
S 2.20649153 +1 3.96033921 +1 -7.66176621 +1
S 5.43057620 +1 -3.31278584 +1 -6.71063443 +1
C 2.06657875 +1 2.36278874 +1 -6.82612211 +1
C 0.95056006 +1 1.56312687 +1 -6.98497124 +1
C 0.93799632 +1 0.13044058 +1 -6.59827057 +1
H 0.28801703 +1 -0.47028420 +1 -7.25801440 +1
H 0.55539306 +1 -0.00966409 +1 -5.57408424 +1
H 1.92440286 +1 -0.35888264 +1 -6.63003858 +1
C -0.34787794 +1 2.06228323 +1 -7.51295576 +1
H -0.62163933 +1 3.04512647 +1 -7.09893517 +1
H -1.18221531 +1 1.38811119 +1 -7.26224408 +1
H -0.34165224 +1 2.11138978 +1 -8.62390638 +1
S 7.42505703 +1 -4.60524136 +1 -4.91834241 +1
S 3.35325075 +1 1.88104014 +1 -5.86522453 +1
C 6.92654438 +1 -3.24804247 +1 -5.94809592 +1
C 7.80576651 +1 -2.20487579 +1 -6.11173030 +1
C 7.51032356 +1 -1.01016577 +1 -6.93942219 +1
H 7.18462572 +1 -0.17462496 +1 -6.28681348 +1
H 8.39703178 +1 -0.65834247 +1 -7.49122509 +1
H 6.70972643 +1 -1.14927664 +1 -7.68119700 +1
C 9.12589484 +1 -2.16454101 +1 -5.43263918 +1
H 9.73491829 +1 -3.05865907 +1 -5.63937543 +1
H 9.73546817 +1 -1.29679307 +1 -5.72516461 +1
H 9.00917046 +1 -2.11862016 +1 -4.33112947 +1
Tv 5.24551080 +1 1.61668576 +1 5.02739671 +1
Tv 1.44380123 +1 -11.68042773 +1 2.01913865 +1
Tv -13.90016478 +1 -1.11681718 +1 7.82106445 +1