SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:26:28 2021
No. of days remaining = 364
Empirical Formula: C12 H28 O16 Cu2 = 58 atoms
MERS=(1,1,1) UHF MS=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Diaqua-bis(methoxyacetato)-copper(ii) (CUACDH10)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -832.69292 KCAL/MOL = -3483.98718 KJ/MOL
H.o.F. per unit cell = -416.34646 KCAL, for 2 unit cells, unit cell = C6 H14 O8 Cu1
TOTAL ENERGY = -7932.35282 EV
ELECTRONIC ENERGY = -22144982.28334 EV
CORE-CORE REPULSION = 22137049.93052 EV
VOLUME OF UNIT CELL = 477.860 CUBIC ANGSTROMS
DENSITY = 1.930 GRAMS/CC
A = 9.464 ANGSTROMS
B = 7.436 ANGSTROMS
C = 7.037 ANGSTROMS
ALPHA = 105.174 DEGREES
BETA = 88.856 DEGREES
GAMMA = 89.870 DEGREES
GRADIENT NORM = 9.18208 = 1.20567 PER ATOM
(SZ) = 1.000000
(S**2) = 2.006856
NO. OF ALPHA ELECTRONS = 98
NO. OF BETA ELECTRONS = 96
IONIZATION POTENTIAL = 10.344770 EV
ALPHA SOMO LUMO (EV) = -10.531 0.810
BETA SOMO LUMO (EV) = -10.345 0.550
MOLECULAR WEIGHT = 555.4356
Pressure required to constrain translation vectors
Tv( 59) Pressure: 0.16 GPa
Tv( 60) Pressure: -0.18 GPa
Tv( 61) Pressure: -0.20 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 2 MINUTES AND 26.453 SECONDS
COMPUTATION TIME = 2 MINUTES AND 23.757 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=1 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-Diaqua-bis(methoxyacetato)-copper(ii) (CUACDH10)
Cu -0.14248297 +1 -0.23233561 +1 -0.11455620 +1
C 2.66949604 +1 -0.32168406 +1 -0.25009276 +1
C 2.55609122 +1 1.18462572 +1 -0.03388953 +1
C 0.56853908 +1 2.51376972 +1 0.04678120 +1
O 1.60762958 +1 -1.00049846 +1 -0.35855083 +1
O 3.79809894 +1 -0.82059528 +1 -0.35299331 +1
O 1.29165505 +1 1.41004137 +1 0.56944336 +1
O -0.17698345 +1 -0.05347055 +1 -2.32371038 +1
O -1.89242722 +1 0.60869730 +1 0.04513832 +1
O -1.62432340 +1 -1.92251897 +1 -0.59494201 +1
O -0.21710527 +1 -0.29028641 +1 2.03384180 +1
C -2.95749280 +1 -0.06199913 +1 0.08097723 +1
C -2.91565379 +1 -1.57193655 +1 -0.12976771 +1
C -0.92853456 +1 -2.85134125 +1 0.22317985 +1
O -4.06845386 +1 0.45063108 +1 0.29885686 +1
Cu -4.92034970 +1 -3.02663259 +1 -3.70783754 +1
C -6.21860725 +1 -3.47976439 +1 -1.22326910 +1
C -6.60532678 +1 -4.83847069 +1 -1.80166745 +1
C -5.40871483 +1 -5.74395946 +1 -3.65856055 +1
O -5.47708760 +1 -2.70276140 +1 -1.88943156 +1
O -6.66616302 +1 -3.18989646 +1 -0.10562377 +1
O -6.38331846 +1 -4.81759906 +1 -3.20074976 +1
O -6.87414369 +1 -2.41620689 +1 -4.47697867 +1
O -4.15100032 +1 -3.45913126 +1 -5.39435625 +1
O -4.39232872 +1 -0.99512526 +1 -4.61473592 +1
O -2.85342706 +1 -3.66349708 +1 -2.86691185 +1
C -3.52848561 +1 -2.59387563 +1 -6.08503053 +1
C -3.27014775 +1 -1.22442417 +1 -5.45306153 +1
C -4.13172340 +1 -0.13220547 +1 -3.51790559 +1
O -3.11000874 +1 -2.80026913 +1 -7.22428786 +1
H 0.59441987 +1 0.38292870 +1 -2.72959721 +1
H 3.31571458 +1 1.55709784 +1 0.68932250 +1
H 2.69316404 +1 1.72306468 +1 -0.99162087 +1
H 1.03822699 +1 3.45177658 +1 0.36776710 +1
H 0.48883400 +1 2.47405460 +1 -1.04483725 +1
H -0.41324467 +1 2.43016062 +1 0.55273765 +1
H -0.32470737 +1 -0.89037059 +1 -2.83828737 +1
H -3.21628077 +1 -2.10431713 +1 0.79229707 +1
H -3.60978047 +1 -1.88739136 +1 -0.94475652 +1
H 0.07952557 +1 -2.89122877 +1 -0.23218830 +1
H -1.38197032 +1 -3.84325988 +1 0.12644917 +1
H -0.91729026 +1 -2.55462185 +1 1.28390532 +1
H 0.00870719 +1 0.53087804 +1 2.53917766 +1
H -6.07934219 +1 -5.66264238 +1 -1.27713137 +1
H -7.69815655 +1 -5.01646550 +1 -1.68988120 +1
H -4.44324082 +1 -5.60805519 +1 -3.15017321 +1
H -5.75212819 +1 -6.77427535 +1 -3.50623307 +1
H -5.35140479 +1 -5.54377298 +1 -4.74279811 +1
H -0.88094571 +1 -0.78096162 +1 2.54052866 +1
H -2.31474220 +1 -1.21650064 +1 -4.89862138 +1
H -3.24624554 +1 -0.41562341 +1 -6.21497374 +1
H -3.35050917 +1 -0.54038168 +1 -2.86852082 +1
H -5.11304497 +1 -0.09009703 +1 -3.01619760 +1
H -3.85744579 +1 0.86912001 +1 -3.88005965 +1
H -7.10253555 +1 -1.46330520 +1 -4.53481400 +1
H -7.68739025 +1 -2.91947538 +1 -4.30850209 +1
H -2.02959130 +1 -3.16527307 +1 -2.97443758 +1
H -2.60020969 +1 -4.58765654 +1 -2.66320292 +1
Tv 5.04283701 +1 -1.90810930 +1 7.77846149 +1
Tv -1.62502351 +1 6.72518979 +1 2.72378789 +1
Tv 6.02876033 +1 0.84956478 +1 -3.52915808 +1