SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 11:29:11 2021
No. of days remaining = 364
Empirical Formula: C40 H40 N8 Zn4 Cl16 = 108 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4,4'-Bipyridinium tetrachloro-zinc (CIQXAB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -662.98003 KCAL/MOL = -2773.90844 KJ/MOL
H.o.F. per unit cell = -165.74501 KCAL, for 4 unit cells, unit cell = C10 H10 N2 Zn1 Cl4
TOTAL ENERGY = -11350.36973 EV
ELECTRONIC ENERGY = -48022770.52002 EV
CORE-CORE REPULSION = 48011420.15029 EV
VOLUME OF UNIT CELL = 1107.893 CUBIC ANGSTROMS
DENSITY = 2.191 GRAMS/CC
A = 19.279 ANGSTROMS
B = 8.796 ANGSTROMS
C = 7.315 ANGSTROMS
ALPHA = 63.302 DEGREES
BETA = 90.835 DEGREES
GAMMA = 89.500 DEGREES
GRADIENT NORM = 6.47885 = 0.62343 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 10.264478 EV
HOMO LUMO ENERGIES (EV) = -10.264 -2.209
MOLECULAR WEIGHT = 1461.5776
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.03 GPa
Tv( 110) Pressure: 0.02 GPa
Tv( 111) Pressure: -0.01 GPa
SCF CALCULATIONS = 1132
WALL-CLOCK TIME = 10 HOURS 37 MINUTES AND 13.828 SECONDS
COMPUTATION TIME = 10 HOURS 31 MINUTES AND 35.617 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
4,4'-Bipyridinium tetrachloro-zinc (CIQXAB)
Zn 0.00914918 +1 -0.24489290 +1 0.22142275 +1
Cl 0.46013813 +1 3.95919842 +1 1.27731533 +1
Cl 6.06497457 +1 0.74040889 +1 -1.28987526 +1
Cl 0.66208288 +1 6.07331500 +1 4.40328089 +1
Cl -12.28776331 +1 -4.96747112 +1 -1.53355101 +1
Zn 1.38413949 +1 5.65792431 +1 2.36671658 +1
Cl 2.17698031 +1 0.04246293 +1 -0.13661899 +1
Cl -1.14897368 +1 1.09754250 +1 -1.19949467 +1
Cl -0.74008060 +1 0.21531403 +1 2.23360854 +1
Cl -0.41542041 +1 -2.25792533 +1 -0.52582174 +1
Zn -7.22509058 +1 -5.78111533 +1 -3.54387800 +1
Cl -6.31602973 +1 -4.07291129 +1 -2.45866678 +1
Cl -6.84430948 +1 -7.62571173 +1 -2.28740373 +1
Cl -8.31148738 +1 -5.80008811 +1 1.49612489 +1
Cl -9.38952424 +1 -5.49727222 +1 -3.41645633 +1
Zn -5.86117632 +1 0.11796734 +1 -1.40150646 +1
Cl -8.03066779 +1 -0.15449842 +1 -1.04518961 +1
Cl -4.70456054 +1 -1.21649629 +1 0.02763674 +1
Cl -6.92295936 +1 0.05383073 +1 3.66176907 +1
Cl -5.42891238 +1 2.13281682 +1 -0.66186672 +1
N 0.04770533 +1 3.28854450 +1 5.80082595 +1
H -0.78937841 +1 3.38786489 +1 6.40848398 +1
N 5.66911115 +1 2.35009062 +1 1.65716917 +1
H 6.48152508 +1 2.20698065 +1 1.03168046 +1
C 1.21070886 +1 3.91108124 +1 6.13656206 +1
H 1.21891253 +1 4.53852582 +1 7.04957063 +1
C 2.34752552 +1 3.76979008 +1 5.33751023 +1
H 3.26334826 +1 4.30275871 +1 5.62323447 +1
C 2.30287023 +1 2.98178256 +1 4.18474174 +1
C 1.08590652 +1 2.36000566 +1 3.86705669 +1
H 0.98634166 +1 1.75403233 +1 2.95655952 +1
C -0.02860542 +1 2.52384962 +1 4.67326845 +1
H -0.99438604 +1 2.04415935 +1 4.43158396 +1
C 5.83846269 +1 3.00513090 +1 2.84255170 +1
H 6.85437829 +1 3.36972478 +1 3.07308090 +1
C 4.76212780 +1 3.21370698 +1 3.69701729 +1
H 4.92700296 +1 3.73646787 +1 4.64660490 +1
C 3.47908132 +1 2.77569374 +1 3.32614137 +1
C 3.33745543 +1 2.12273476 +1 2.09876107 +1
H 2.35603540 +1 1.78353926 +1 1.74496128 +1
C 4.44263838 +1 1.91164406 +1 1.27871429 +1
H 4.35243692 +1 1.38149913 +1 0.31288081 +1
N -3.54551365 +1 5.97938884 +1 6.72433545 +1
H -3.54071256 +1 6.61683972 +1 7.54633592 +1
N -3.32576616 +1 1.54227939 +1 1.26173448 +1
H -3.28504589 +1 0.90127769 +1 0.44967587 +1
C -4.63904238 +1 5.20962001 +1 6.46557022 +1
H -5.51486846 +1 5.30736779 +1 7.13736874 +1
C -4.64587655 +1 4.33421707 +1 5.37797978 +1
H -5.54990890 +1 3.74673806 +1 5.17517071 +1
C -3.52392566 +1 4.23138859 +1 4.55215087 +1
C -2.42063559 +1 5.04857061 +1 4.84035841 +1
H -1.53103451 +1 5.03262722 +1 4.19729509 +1
C -2.44487300 +1 5.91737794 +1 5.91949975 +1
H -1.58561403 +1 6.57080976 +1 6.16334566 +1
C -4.29813839 +1 1.37315539 +1 2.20403199 +1
H -5.01578818 +1 0.55030283 +1 2.04180907 +1
C -4.37644320 +1 2.22343698 +1 3.30089525 +1
H -5.15801152 +1 2.06104749 +1 4.05180167 +1
C -3.47016828 +1 3.28960289 +1 3.42464858 +1
C -2.49257139 +1 3.44156163 +1 2.43891359 +1
H -1.77211089 +1 4.26795250 +1 2.47789941 +1
C -2.42947394 +1 2.55468432 +1 1.36740419 +1
H -1.65108303 +1 2.64361561 +1 0.58878735 +1
N -7.73741752 +1 -3.01988453 +1 0.09227698 +1
H -6.90155289 +1 -3.12762776 +1 -0.51597626 +1
N -13.34006190 +1 -2.06965476 +1 4.25679661 +1
H -14.15062152 +1 -1.92338092 +1 4.88387967 +1
C -8.89900692 +1 -3.65285840 +1 -0.23017865 +1
H -8.91014911 +1 -4.28635602 +1 -1.13887826 +1
C -10.03106906 +1 -3.51077339 +1 0.57517783 +1
H -10.94607081 +1 -4.05110480 +1 0.30151350 +1
C -9.98260968 +1 -2.71203034 +1 1.72074879 +1
C -8.76640666 +1 -2.08298812 +1 2.02661838 +1
H -8.66424206 +1 -1.46960646 +1 2.93180613 +1
C -7.65598631 +1 -2.24940461 +1 1.21511287 +1
H -6.68997976 +1 -1.76540997 +1 1.44768165 +1
C -13.51345005 +1 -2.72927625 +1 3.07436315 +1
H -14.52984974 +1 -3.09502239 +1 2.84799426 +1
C -12.43997024 +1 -2.94128029 +1 2.21756298 +1
H -12.60744936 +1 -3.46746998 +1 1.27055137 +1
C -11.15554929 +1 -2.50267050 +1 2.58314334 +1
C -11.00938497 +1 -1.84546774 +1 3.80766130 +1
H -10.02674136 +1 -1.50502740 +1 4.15675515 +1
C -12.11207004 +1 -1.63069848 +1 4.63012341 +1
H -12.01821304 +1 -1.09709956 +1 5.59378725 +1
N -4.10205531 +1 -5.68226354 +1 -0.82457779 +1
H -4.10349691 +1 -6.31754622 +1 -1.64803536 +1
N -4.33727519 +1 -1.26021587 +1 4.64463098 +1
H -4.38004386 +1 -0.62005494 +1 5.45731639 +1
C -3.00620356 +1 -4.91924119 +1 -0.55535259 +1
H -2.12716121 +1 -5.01793472 +1 -1.22277138 +1
C -3.00214520 +1 -4.04956593 +1 0.53662505 +1
H -2.09648506 +1 -3.46842750 +1 0.75009083 +1
C -4.13067786 +1 -3.94411740 +1 1.35315475 +1
C -5.23670223 +1 -4.75327976 +1 1.05415624 +1
H -6.13088803 +1 -4.73350834 +1 1.69047651 +1
C -5.20841857 +1 -5.61896240 +1 -0.02726329 +1
H -6.06791226 +1 -6.26916364 +1 -0.27869141 +1
C -3.36064328 +1 -1.09158013 +1 3.70671380 +1
H -2.64167206 +1 -0.27074788 +1 3.87270975 +1
C -3.28011889 +1 -1.94094621 +1 2.60983195 +1
H -2.49636231 +1 -1.77981168 +1 1.86112448 +1
C -4.18764338 +1 -3.00540033 +1 2.48270070 +1
C -5.16903067 +1 -3.15788007 +1 3.46419639 +1
H -5.89016312 +1 -3.98332445 +1 3.42135495 +1
C -5.23464651 +1 -2.27132749 +1 4.53585452 +1
H -6.01629765 +1 -2.35964848 +1 5.31146474 +1
Tv 15.83538433 +1 10.33485706 +1 3.75646136 +1
Tv 5.07979673 +1 -6.76452319 +1 -2.40936179 +1
Tv 1.80725322 +1 -0.39563176 +1 -7.07699766 +1