SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:12:41 2021
No. of days remaining = 364
Empirical Formula: C4 H22 N10 O2 Cu Cl6 = 45 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -445.11163 KCAL/MOL = -1862.34707 KJ/MOL
H.o.F. per unit cell = -445.11163 KCAL, for 1 unit cells, unit cell = C4 H22 N10 O2 CuCl6
TOTAL ENERGY = -5529.73854 EV
ELECTRONIC ENERGY = -16271939.78063 EV
CORE-CORE REPULSION = 16266410.04210 EV
VOLUME OF UNIT CELL = 407.899 CUBIC ANGSTROMS
DENSITY = 2.111 GRAMS/CC
A = 7.969 ANGSTROMS
B = 7.808 ANGSTROMS
C = 7.541 ANGSTROMS
ALPHA = 83.901 DEGREES
BETA = 64.851 DEGREES
GAMMA = 100.870 DEGREES
GRADIENT NORM = 10.59099 = 1.57881 PER ATOM
(SZ) = 0.500000
(S**2) = 0.753517
NO. OF ALPHA ELECTRONS = 77
NO. OF BETA ELECTRONS = 76
IONIZATION POTENTIAL = 11.210688 EV
ALPHA SOMO LUMO (EV) = -11.211 -1.545
BETA SOMO LUMO (EV) = -11.211 -1.545
MOLECULAR WEIGHT = 518.5476
Pressure required to constrain translation vectors
Tv( 46) Pressure: 0.22 GPa
Tv( 47) Pressure: 0.22 GPa
Tv( 48) Pressure: -0.24 GPa
SCF CALCULATIONS = 93
WALL-CLOCK TIME = 24 MINUTES AND 40.521 SECONDS
COMPUTATION TIME = 24 MINUTES AND 26.522 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Biquanidinium hexachloro-copper(ii) dihydrate (FOWCUP)
Cu -0.07172575 +1 0.02012579 +1 -0.40168854 +1
Cl -2.47473956 +1 -0.28966128 +1 0.14901288 +1
Cl -0.26946342 +1 2.33984335 +1 0.02528324 +1
Cl -0.50170554 +1 0.57329390 +1 -2.73445877 +1
Cl 2.38122811 +1 0.34469799 +1 -0.92949538 +1
Cl 0.18657566 +1 -2.30381283 +1 -0.76141483 +1
Cl 0.36011564 +1 -0.56635529 +1 1.90747959 +1
N -2.81108431 +1 3.24547531 +1 4.28071562 +1
H -2.45454651 +1 3.91884993 +1 4.95096612 +1
H -3.72860055 +1 2.85523905 +1 4.49587461 +1
N -2.53627615 +1 1.76637862 +1 2.45999003 +1
H -2.01195301 +1 1.51303652 +1 1.62252900 +1
H -3.21841237 +1 1.08723115 +1 2.79105633 +1
C -2.06240948 +1 2.73478220 +1 3.29132616 +1
N -0.76173748 +1 3.20421591 +1 3.02483228 +1
H -0.39002028 +1 2.96874746 +1 2.06032772 +1
C -0.26121917 +1 4.41774115 +1 3.55784453 +1
N 0.35080469 +1 5.23823708 +1 2.68052379 +1
H 0.77238510 +1 6.11487640 +1 2.97296855 +1
H 0.17988731 +1 5.14283683 +1 1.67734901 +1
N -0.22207061 +1 4.63050527 +1 4.88733020 +1
H 0.03287613 +1 5.54449419 +1 5.25530128 +1
H -0.27915746 +1 3.86812675 +1 5.56115672 +1
N -0.24526862 +1 3.62253033 +1 -3.45253508 +1
H -0.57218910 +1 2.94541551 +1 -4.12653363 +1
H 0.61706049 +1 4.11180836 +1 -3.71289449 +1
N -0.61969932 +1 5.09666077 +1 -1.65221777 +1
H -1.15105749 +1 5.33895223 +1 -0.81762611 +1
H 0.07815031 +1 5.77093183 +1 -1.95852546 +1
C -1.02691576 +1 4.08940457 +1 -2.46065796 +1
N -2.28085229 +1 3.52597815 +1 -2.15468561 +1
H -2.59225409 +1 3.65243575 +1 -1.14360501 +1
C -2.76964204 +1 2.35217346 +1 -2.77096270 +1
N -3.38233831 +1 1.45666700 +1 -1.98494764 +1
H -3.81325099 +1 0.61119505 +1 -2.35985115 +1
H -3.39884915 +1 1.55551177 +1 -0.96647438 +1
N -2.74342932 +1 2.22350568 +1 -4.12455195 +1
H -3.06008909 +1 1.35316553 +1 -4.54783012 +1
H -2.76473325 +1 3.04683598 +1 -4.72780113 +1
O -4.92023909 +1 2.17281321 +1 0.34859059 +1
H -4.27233846 +1 1.89446324 +1 1.00040871 +1
H -5.67475202 +1 1.58044085 +1 0.42277063 +1
O -5.09049719 +1 -1.81041383 +1 -0.87544859 +1
H -5.86058432 +1 -1.45506052 +1 -1.32824394 +1
H -4.57953075 +1 -1.05610745 +1 -0.55800615 +1
Tv 4.91387968 +1 -0.19353056 +1 -6.27130028 +1
Tv 5.12494020 +1 -0.10454151 +1 5.89004460 +1
Tv 2.90604777 +1 -6.77561704 +1 -1.58657054 +1