SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:07:35 2021
No. of days remaining = 364
Empirical Formula: C16 H64 N16 Pt4 Cl8 = 108 atoms
MERS=(1,2,2) MS=4 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,2-Ethylenediamine-N,N')-platinum(ii) dichloride (ZZZEDM02)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -421.39683 KCAL/MOL = -1763.12435 KJ/MOL
H.o.F. per unit cell = -105.34921 KCAL, for 4 unit cells, unit cell = C4 H16 N4 Pt1 Cl2
TOTAL ENERGY = -9985.79928 EV
ELECTRONIC ENERGY = -37309690.47732 EV
CORE-CORE REPULSION = 37299704.67804 EV
VOLUME OF UNIT CELL = 238.815 CUBIC ANGSTROMS
DENSITY = 2.685 GRAMS/CC
A = 7.686 ANGSTROMS
B = 4.796 ANGSTROMS
C = 6.893 ANGSTROMS
ALPHA = 89.642 DEGREES
BETA = 70.949 DEGREES
GAMMA = 95.626 DEGREES
VOLUME OF CLUSTER = 955.25893 ANGSTROMS**3 = 575.270 CM**3/MOLE
GRADIENT NORM = 17.78766 = 1.71162 PER ATOM
(SZ) = 4.000000
(S**2) = 20.055248
NO. OF ALPHA ELECTRONS = 156
NO. OF BETA ELECTRONS = 148
IONIZATION POTENTIAL = 9.275875 EV
ALPHA SOMO LUMO (EV) = -9.276 -0.513
BETA SOMO LUMO (EV) = -10.562 -0.691
MOLECULAR WEIGHT = 1544.7728
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.00 GPa
Tv( 110) Pressure: 0.22 GPa
Tv( 111) Pressure: 0.42 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 10 MINUTES AND 40.527 SECONDS
COMPUTATION TIME = 10 MINUTES AND 26.119 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) MS=4 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,2-Ethylenediamine-N,N')-platinum(ii) dichloride (ZZZEDM02)
Pt 0.79423276 +1 -0.21515817 +1 -0.67625153 +1
N -1.32181905 +1 0.00844439 +1 -1.01127177 +1
N 0.87226141 +1 1.51527082 +1 -1.77948534 +1
C -1.58825300 +1 1.34246927 +1 -1.62016910 +1
C -0.41791537 +1 1.72528149 +1 -2.53120748 +1
H -1.82028806 +1 -0.11280999 +1 -0.12917383 +1
H -1.56480634 +1 -0.75759995 +1 -1.63783014 +1
H 1.05539390 +1 2.32751914 +1 -1.18833034 +1
H 1.63918311 +1 1.49901134 +1 -2.46445295 +1
H -1.71768137 +1 2.10598769 +1 -0.81727517 +1
H -2.53786565 +1 1.32790972 +1 -2.19935912 +1
H -0.51243531 +1 2.77823210 +1 -2.86974894 +1
H -0.40996048 +1 1.10544234 +1 -3.45611394 +1
N 1.29107552 +1 0.72650200 +1 1.19363916 +1
N 0.77397043 +1 -1.92299238 +1 0.47408353 +1
C 1.85695180 +1 -0.34977433 +1 2.06215050 +1
H 1.93913694 +1 1.48661175 +1 1.02877087 +1
H 0.43954273 +1 1.09921644 +1 1.61744265 +1
C 0.91664297 +1 -1.55701265 +1 1.93284231 +1
H 1.54233374 +1 -2.54768124 +1 0.20927099 +1
H -0.07967065 +1 -2.48048978 +1 0.35594203 +1
H 2.88969763 +1 -0.59821595 +1 1.74162126 +1
H 1.93387437 +1 -0.02521852 +1 3.12658293 +1
H 1.29405525 +1 -2.40562071 +1 2.53818046 +1
H -0.09722214 +1 -1.31146299 +1 2.32922501 +1
Cl -2.60855421 +1 -2.43377298 +1 -0.07178992 +1
Cl -0.78992201 +1 -3.73415273 +1 3.47411373 +1
Pt 2.86941686 +1 -1.11980857 +1 -4.94434283 +1
N 0.74854056 +1 -0.81575579 +1 -5.27078070 +1
N 3.01910291 +1 0.63908218 +1 -5.98180791 +1
C 0.54205380 +1 0.53515000 +1 -5.86543542 +1
C 1.74688785 +1 0.87547573 +1 -6.75230934 +1
H 0.23246013 +1 -0.93914295 +1 -4.40560815 +1
H 0.48348170 +1 -1.56094447 +1 -5.90842518 +1
H 3.18871199 +1 1.43181111 +1 -5.35693140 +1
H 3.81373068 +1 0.63362111 +1 -6.63022934 +1
H 0.41007419 +1 1.29439036 +1 -5.05930423 +1
H -0.39580447 +1 0.56637378 +1 -6.46536293 +1
H 1.68124899 +1 1.92155386 +1 -7.11032376 +1
H 1.75961353 +1 0.22942405 +1 -7.66258115 +1
N 3.54708063 +1 -0.31034844 +1 -3.04809522 +1
N 2.81253139 +1 -2.88572613 +1 -3.89523935 +1
C 3.96841562 +1 -1.48467490 +1 -2.22410515 +1
H 4.30610080 +1 0.33871740 +1 -3.22392555 +1
H 2.78442694 +1 0.18003110 +1 -2.59266809 +1
C 2.90867516 +1 -2.57799085 +1 -2.42549313 +1
H 3.60323451 +1 -3.47775779 +1 -4.17307188 +1
H 1.97867503 +1 -3.45543762 +1 -4.07031180 +1
H 4.97556449 +1 -1.82944366 +1 -2.53576978 +1
H 4.05521682 +1 -1.21657567 +1 -1.14384483 +1
H 3.16206462 +1 -3.47468605 +1 -1.82784594 +1
H 1.90082928 +1 -2.23673682 +1 -2.06939369 +1
Cl -0.40404459 +1 -3.37968681 +1 -4.17137199 +1
Cl 1.49927300 +1 -4.79679046 +1 -0.51544410 +1
Pt 3.31151187 +1 6.24134223 +1 -1.38460293 +1
N 1.19568283 +1 6.33327936 +1 -1.77216585 +1
N 3.32903170 +1 7.99910285 +1 -2.44159003 +1
C 0.86827992 +1 7.67006556 +1 -2.34486667 +1
C 2.03958046 +1 8.15504145 +1 -3.21044030 +1
H 0.69673176 +1 6.15435153 +1 -0.90400295 +1
H 1.01381983 +1 5.57503287 +1 -2.42493200 +1
H 3.44116284 +1 8.79810032 +1 -1.80688206 +1
H 4.11668113 +1 8.07333995 +1 -3.09190007 +1
H 0.67334981 +1 8.38972431 +1 -1.51192996 +1
H -0.06530407 +1 7.63628481 +1 -2.94493250 +1
H 1.88752028 +1 9.21592766 +1 -3.50824940 +1
H 2.10629565 +1 7.57545990 +1 -4.15738321 +1
N 3.75363331 +1 7.06493933 +1 0.56520088 +1
N 3.29385084 +1 4.47699545 +1 -0.32522845 +1
C 4.11680534 +1 5.93934139 +1 1.48586103 +1
H 4.49386086 +1 7.75217099 +1 0.47109858 +1
H 2.91339415 +1 7.52980062 +1 0.91637011 +1
C 3.17402982 +1 4.77373517 +1 1.14763838 +1
H 4.14828863 +1 3.93548541 +1 -0.49301066 +1
H 2.52648590 +1 3.85506835 +1 -0.59632699 +1
H 5.18150138 +1 5.65774659 +1 1.36069732 +1
H 4.01731239 +1 6.23678125 +1 2.55566598 +1
H 3.39788381 +1 3.88551460 +1 1.76967193 +1
H 2.10735905 +1 5.03883784 +1 1.36120540 +1
Cl -0.18756732 +1 4.15260485 +1 -0.14587942 +1
Cl 1.58810690 +1 2.69309009 +1 3.40039402 +1
Pt 5.40802221 +1 5.32035966 +1 -5.61941103 +1
N 3.29135026 +1 5.46518585 +1 -6.00451521 +1
N 5.46848832 +1 7.07379144 +1 -6.65924966 +1
C 3.00927917 +1 6.80312723 +1 -6.60057515 +1
C 4.20238345 +1 7.23219660 +1 -7.46327578 +1
H 2.76495515 +1 5.31308058 +1 -5.14030685 +1
H 3.10150645 +1 4.70294152 +1 -6.64529894 +1
H 5.59907640 +1 7.88774159 +1 -6.05634562 +1
H 6.27457770 +1 7.09452972 +1 -7.30422809 +1
H 2.83545282 +1 7.54739728 +1 -5.78486761 +1
H 2.08271929 +1 6.78550031 +1 -7.20976677 +1
H 4.07677847 +1 8.27789302 +1 -7.81343555 +1
H 4.27627659 +1 6.61108105 +1 -8.38826358 +1
N 5.95392278 +1 6.16388533 +1 -3.70329634 +1
N 5.37338483 +1 3.56337264 +1 -4.55611905 +1
C 6.31331037 +1 5.02132784 +1 -2.80453256 +1
H 6.71694024 +1 6.81775690 +1 -3.84367136 +1
H 5.15620493 +1 6.66467886 +1 -3.32493824 +1
C 5.29573014 +1 3.90266073 +1 -3.09317093 +1
H 6.21720217 +1 3.00887175 +1 -4.73719517 +1
H 4.59467995 +1 2.94851139 +1 -4.80445429 +1
H 7.35336291 +1 4.69297125 +1 -2.99549589 +1
H 6.27954290 +1 5.32577585 +1 -1.73143096 +1
H 5.46844124 +1 3.02085939 +1 -2.45082143 +1
H 4.24908802 +1 4.25100881 +1 -2.86826213 +1
Cl 2.01592363 +1 3.22687798 +1 -4.22407741 +1
Cl 3.86264474 +1 1.54502858 +1 -0.64973874 +1
Tv 6.39336707 +1 0.62619792 +1 4.21949839 +1
Tv 4.49472038 +1 -2.07524471 +1 -8.21507013 +1
Tv 4.67746259 +1 12.94380271 +1 -0.81105696 +1