SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:15:21 2021
No. of days remaining = 364
Empirical Formula: C24 H56 N4 O4 Cu4 Cl4 S4 = 100 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dichloro-bis(mu-2-(2-(2-dimethylamino)ethylthio)ethanol)-di-copper(ii) (BICTAI)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -248.70451 KCAL/MOL = -1040.57967 KJ/MOL
H.o.F. per unit cell = -62.17613 KCAL, for 4 unit cells, unit cell = C6 H14 N1 O1 Cu1 Cl1 S1
TOTAL ENERGY = -10110.25258 EV
ELECTRONIC ENERGY = -26898705.99794 EV
CORE-CORE REPULSION = 26888595.74536 EV
VOLUME OF UNIT CELL = 513.524 CUBIC ANGSTROMS
DENSITY = 1.599 GRAMS/CC
A = 7.435 ANGSTROMS
B = 8.301 ANGSTROMS
C = 9.056 ANGSTROMS
ALPHA = 68.346 DEGREES
BETA = 81.314 DEGREES
GAMMA = 87.085 DEGREES
VOLUME OF CLUSTER = 1027.04802 ANGSTROMS**3 = 618.502 CM**3/MOLE
GRADIENT NORM = 8.30147 = 0.83015 PER ATOM
NO. OF FILLED LEVELS = 146
IONIZATION POTENTIAL = 8.052795 EV
HOMO LUMO ENERGIES (EV) = -8.053 -3.370
MOLECULAR WEIGHT = 988.9668
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.31 GPa
Tv( 102) Pressure: 0.14 GPa
Tv( 103) Pressure: 0.07 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 8 MINUTES AND 41.320 SECONDS
COMPUTATION TIME = 8 MINUTES AND 36.062 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dichloro-bis(mu-2-(2-(2-dimethylamino)ethylthio)ethanol)-di-copper(ii) (BICTAI)
Cu -0.00366204 +1 -0.21932288 +1 -0.16607145 +1
Cl 2.36704824 +1 -0.31917374 +1 -0.11765351 +1
S -0.15479968 +1 2.38831184 +1 -0.02904494 +1
O -1.43010673 +1 -0.03059086 +1 1.05484016 +1
N -0.47714164 +1 0.07941063 +1 -2.16395022 +1
C -2.40250329 +1 0.87908132 +1 0.69108141 +1
C -1.83439238 +1 2.30835913 +1 0.66935856 +1
C -0.37823859 +1 2.55474339 +1 -1.82244402 +1
C -1.14171029 +1 1.38870209 +1 -2.44462406 +1
C 0.76669175 +1 -0.04944981 +1 -2.96303267 +1
C -1.41202567 +1 -1.02256509 +1 -2.52325413 +1
O -0.56423746 +1 -2.01600851 +1 -0.03820776 +1
Cu -1.99886010 +1 -1.81933793 +1 1.17848498 +1
C 0.40819311 +1 -2.91516329 +1 0.34835497 +1
Cl -4.37967839 +1 -1.70979562 +1 1.10635298 +1
S -1.84754459 +1 -4.41319096 +1 1.06599295 +1
N -1.53497108 +1 -2.08168705 +1 3.18565687 +1
C -0.15417567 +1 -4.34652281 +1 0.39793585 +1
C -1.67430036 +1 -4.55895055 +1 2.86682566 +1
C -0.90467764 +1 -3.40152289 +1 3.49791950 +1
C -2.78014251 +1 -1.90467612 +1 3.97369806 +1
C -0.57895047 +1 -0.99221471 +1 3.52977659 +1
H -3.21433148 +1 0.81278027 +1 1.44543987 +1
H -2.81106226 +1 0.58190236 +1 -0.29778562 +1
H -1.74824754 +1 2.70313632 +1 1.69919907 +1
H -2.52329029 +1 2.98794874 +1 0.12815969 +1
H 0.63383008 +1 2.66175155 +1 -2.27113499 +1
H -0.90852594 +1 3.50137758 +1 -2.06209172 +1
H -1.25400824 +1 1.56525710 +1 -3.53823244 +1
H -2.18911453 +1 1.35859842 +1 -2.05381776 +1
H 1.48513719 +1 0.74393757 +1 -2.67870326 +1
H 1.24424853 +1 -1.02328957 +1 -2.76573972 +1
H 0.61641916 +1 0.04683104 +1 -4.04997455 +1
H -0.94550046 +1 -1.99533971 +1 -2.25958698 +1
H -2.34326019 +1 -0.93930089 +1 -1.93588075 +1
H -1.68348932 +1 -1.04912364 +1 -3.58720752 +1
H 0.81024445 +1 -2.59750554 +1 1.33316531 +1
H 1.22370937 +1 -2.86133681 +1 -0.40413946 +1
H 0.52428310 +1 -5.01390955 +1 0.96615332 +1
H -0.21805245 +1 -4.76501190 +1 -0.62430952 +1
H -1.17328573 +1 -5.51411291 +1 3.13462153 +1
H -2.70077525 +1 -4.64159984 +1 3.28901617 +1
H 0.15284899 +1 -3.39578437 +1 3.13584690 +1
H -0.82852052 +1 -3.57161264 +1 4.59564636 +1
H -2.63069443 +1 -1.93441383 +1 5.06462356 +1
H -3.49897826 +1 -2.71289208 +1 3.73851327 +1
H -3.25429882 +1 -0.94279043 +1 3.71574811 +1
H 0.35582732 +1 -1.10813720 +1 2.95509953 +1
H -0.31809313 +1 -0.94711785 +1 4.59565777 +1
H -1.02269167 +1 -0.01541448 +1 3.24028658 +1
Cu 5.74470772 +1 -4.13238055 +1 2.40765809 +1
Cl 8.12308934 +1 -4.26464291 +1 2.46704597 +1
S 5.58993110 +1 -1.52266555 +1 2.52413565 +1
O 4.33232466 +1 -3.95263334 +1 3.61489173 +1
N 5.26355413 +1 -3.83597835 +1 0.40591781 +1
C 3.35286521 +1 -3.04988810 +1 3.25366261 +1
C 3.90588402 +1 -1.61465135 +1 3.21343063 +1
C 5.38423048 +1 -1.35858309 +1 0.72879272 +1
C 4.61976971 +1 -2.52072189 +1 0.10057618 +1
C 6.51144083 +1 -3.99344423 +1 -0.38233944 +1
C 4.31566706 +1 -4.93088223 +1 0.05851779 +1
O 5.18608101 +1 -5.94436427 +1 2.53877245 +1
Cu 3.76287181 +1 -5.76285145 +1 3.74417110 +1
C 6.16315915 +1 -6.84293713 +1 2.91807238 +1
Cl 1.38380927 +1 -5.61692559 +1 3.69099507 +1
S 3.92158075 +1 -8.37037427 +1 3.61901696 +1
N 4.23908174 +1 -6.04618437 +1 5.74587229 +1
C 5.61141863 +1 -8.27867548 +1 2.94564200 +1
C 4.11746069 +1 -8.52392843 +1 5.41727511 +1
C 4.88617341 +1 -7.36158478 +1 6.03999121 +1
C 2.99839562 +1 -5.89525401 +1 6.54629048 +1
C 5.18782920 +1 -4.95310760 +1 6.09810090 +1
H 2.55056252 +1 -3.11851668 +1 4.01876335 +1
H 2.93771131 +1 -3.35754971 +1 2.27114271 +1
H 3.98203583 +1 -1.20548309 +1 4.23859057 +1
H 3.21364430 +1 -0.94818108 +1 2.66086114 +1
H 6.39966763 +1 -1.25502947 +1 0.28685606 +1
H 4.86491435 +1 -0.40741718 +1 0.48075899 +1
H 4.53381235 +1 -2.34988769 +1 -0.99650810 +1
H 3.56492451 +1 -2.53592028 +1 0.47045947 +1
H 7.23249378 +1 -3.19683702 +1 -0.11365558 +1
H 6.98034712 +1 -4.96567470 +1 -0.15658809 +1
H 6.36982735 +1 -3.92432618 +1 -1.47228095 +1
H 4.77167833 +1 -5.90700634 +1 0.32877257 +1
H 3.38805943 +1 -4.83142826 +1 0.64905188 +1
H 4.03840475 +1 -4.96330093 +1 -1.00376743 +1
H 6.56080371 +1 -6.53450833 +1 3.90789801 +1
H 6.98213713 +1 -6.77451582 +1 2.17166080 +1
H 6.30022058 +1 -8.94441001 +1 3.50488191 +1
H 5.54917954 +1 -8.68631731 +1 1.91920117 +1
H 4.63386292 +1 -9.47424517 +1 5.67183050 +1
H 3.09827263 +1 -8.61793245 +1 5.85407963 +1
H 5.93783090 +1 -7.34583172 +1 5.65923656 +1
H 4.98449785 +1 -7.53271097 +1 7.13563913 +1
H 3.15593603 +1 -5.95908216 +1 7.63465194 +1
H 2.27929954 +1 -6.69704087 +1 6.28952129 +1
H 2.51945498 +1 -4.92763595 +1 6.32310527 +1
H 6.12277802 +1 -5.05888319 +1 5.52088545 +1
H 5.45024302 +1 -4.91643265 +1 7.16425635 +1
H 4.73863432 +1 -3.97682948 +1 5.81706305 +1
Tv 11.63822293 +1 -7.76279326 +1 5.04014946 +1
Tv -1.21291269 +1 2.46001191 +1 7.83486868 +1
Tv 5.40885315 +1 6.92089378 +1 2.20499470 +1