SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 09:16:47 2021
No. of days remaining = 363
Empirical Formula: C24 H72 N8 Pt4 Cl16 = 124 atoms
MERS=(1,2,2) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N,N,N',N'-Tetramethylethylenediammonium tetrachloro-platinum(ii) (CULZIS)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -457.67518 KCAL/MOL = -1914.91294 KJ/MOL
H.o.F. per unit cell = -114.41879 KCAL, for 4 unit cells, unit cell = C6 H18 N2 Pt1 Cl4
TOTAL ENERGY = -11720.60080 EV
ELECTRONIC ENERGY = -42762664.87695 EV
CORE-CORE REPULSION = 42750944.27615 EV
VOLUME OF UNIT CELL = 305.943 CUBIC ANGSTROMS
DENSITY = 2.470 GRAMS/CC
A = 7.843 ANGSTROMS
B = 6.698 ANGSTROMS
C = 7.186 ANGSTROMS
ALPHA = 59.100 DEGREES
BETA = 108.738 DEGREES
GAMMA = 96.078 DEGREES
VOLUME OF CLUSTER = 1223.77362 ANGSTROMS**3 = 736.973 CM**3/MOLE
GRADIENT NORM = 15.15624 = 1.36107 PER ATOM
(SZ) = 4.000000
(S**2) = 20.080072
NO. OF ALPHA ELECTRONS = 184
NO. OF BETA ELECTRONS = 176
IONIZATION POTENTIAL = 7.842252 EV
ALPHA SOMO LUMO (EV) = -7.842 -1.525
BETA SOMO LUMO (EV) = -9.775 -2.670
MOLECULAR WEIGHT = 1820.4944
Pressure required to constrain translation vectors
Tv( 125) Pressure: 0.12 GPa
Tv( 126) Pressure: 0.55 GPa
Tv( 127) Pressure: 0.48 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 17 MINUTES AND 39.103 SECONDS
COMPUTATION TIME = 17 MINUTES AND 30.349 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) UHF MS=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
N,N,N',N'-Tetramethylethylenediammonium tetrachloro-platinum(ii) (CULZIS)
Pt -0.05665097 +1 0.09876610 +1 -0.30367183 +1
Cl 1.90802481 +1 0.18804325 +1 -1.34404268 +1
Cl -0.08736982 +1 2.47528719 +1 -0.03462983 +1
Cl -2.02222823 +1 0.00999056 +1 0.73298282 +1
Cl 0.00539980 +1 -2.29685337 +1 -0.56823501 +1
N 0.09171860 +1 -1.72646647 +1 -4.74171242 +1
C -0.59311980 +1 -0.97453618 +1 -3.63523350 +1
C 0.01105071 +1 -3.19916350 +1 -4.47775251 +1
C 1.52076054 +1 -1.29822314 +1 -4.86094392 +1
C -0.71805029 +1 0.50931435 +1 -4.01658168 +1
N -1.48922141 +1 1.25361754 +1 -2.96496176 +1
C -1.32705441 +1 2.72817419 +1 -3.18063470 +1
C -2.93619398 +1 0.87929688 +1 -3.00911043 +1
H -0.43848531 +1 -1.48409120 +1 -5.70040702 +1
H -1.59661062 +1 -1.42704006 +1 -3.45172146 +1
H -0.02911860 +1 -1.08887985 +1 -2.67206393 +1
H -1.03903752 +1 -3.53437333 +1 -4.45305025 +1
H 0.49237925 +1 -3.47030962 +1 -3.52108868 +1
H 0.51933959 +1 -3.75988697 +1 -5.28344136 +1
H 2.08686592 +1 -1.45960080 +1 -3.92640206 +1
H 2.03818446 +1 -1.86235176 +1 -5.65878949 +1
H 1.58794073 +1 -0.22646318 +1 -5.12401525 +1
H -1.20934903 +1 0.62057780 +1 -5.02159521 +1
H 0.29218955 +1 0.97297615 +1 -4.11938101 +1
H -1.06181186 +1 0.96901163 +1 -1.95984149 +1
H -1.93753749 +1 3.29306186 +1 -2.45293255 +1
H -0.27511212 +1 3.02866923 +1 -3.03234548 +1
H -1.64314320 +1 3.03122476 +1 -4.19445039 +1
H -3.48127676 +1 1.32034922 +1 -2.15425491 +1
H -3.06560270 +1 -0.21632137 +1 -2.95821211 +1
H -3.43387822 +1 1.23107369 +1 -3.92938333 +1
Pt -4.39377695 +1 -2.49501768 +1 3.97586894 +1
Cl -2.40542351 +1 -2.44974179 +1 2.97741087 +1
Cl -4.40799824 +1 -0.10727399 +1 4.24298543 +1
Cl -6.37994986 +1 -2.54613263 +1 4.97658307 +1
Cl -4.38798211 +1 -4.87942956 +1 3.72921631 +1
N -4.16658047 +1 -4.19644762 +1 -0.44133810 +1
C -4.92092587 +1 -3.46567299 +1 0.63323445 +1
C -4.33084359 +1 -5.67283620 +1 -0.24113690 +1
C -2.71905486 +1 -3.81947870 +1 -0.42369992 +1
C -5.03073337 +1 -1.97578833 +1 0.27451221 +1
N -5.80766194 +1 -1.24459930 +1 1.33287528 +1
C -5.67801305 +1 0.23085298 +1 1.10256752 +1
C -7.24877835 +1 -1.64743859 +1 1.30785723 +1
H -4.61259365 +1 -3.89985857 +1 -1.43215316 +1
H -5.93583161 +1 -3.92075021 +1 0.73597906 +1
H -4.42418644 +1 -3.60414223 +1 1.63065726 +1
H -5.39343659 +1 -5.95914946 +1 -0.34153543 +1
H -3.96779117 +1 -5.99535782 +1 0.75036287 +1
H -3.76256426 +1 -6.23139068 +1 -1.00670979 +1
H -2.20393810 +1 -4.17433040 +1 0.48560749 +1
H -2.18961550 +1 -4.25385381 +1 -1.29126522 +1
H -2.59026318 +1 -2.72321696 +1 -0.47297952 +1
H -5.51715269 +1 -1.84889064 +1 -0.73064076 +1
H -4.01952568 +1 -1.51053797 +1 0.18451536 +1
H -5.36742567 +1 -1.51726949 +1 2.32862477 +1
H -6.31183990 +1 0.78977002 +1 1.81456761 +1
H -4.63427905 +1 0.55556003 +1 1.25868573 +1
H -5.98914222 +1 0.51149462 +1 0.07977633 +1
H -7.79805191 +1 -1.19364589 +1 2.15459536 +1
H -7.35942227 +1 -2.74278250 +1 1.40006882 +1
H -7.75636642 +1 -1.33029288 +1 0.38106523 +1
Pt 1.13147311 +1 0.59067865 +1 6.76051126 +1
Cl 3.12085038 +1 0.68965855 +1 5.76090950 +1
Cl 1.15899902 +1 2.96856636 +1 7.03233960 +1
Cl -0.85478214 +1 0.51009915 +1 7.75195505 +1
Cl 1.23593587 +1 -1.79579522 +1 6.45122253 +1
N 1.37458912 +1 -1.18182234 +1 2.30940724 +1
C 0.63293735 +1 -0.43879165 +1 3.38459596 +1
C 1.25426606 +1 -2.65514796 +1 2.55635734 +1
C 2.81412186 +1 -0.77447998 +1 2.28340217 +1
C 0.56126190 +1 1.05717428 +1 3.03904250 +1
N -0.23288537 +1 1.79181908 +1 4.08143241 +1
C -0.03477143 +1 3.26828994 +1 3.90979243 +1
C -1.68352208 +1 1.44479884 +1 3.97867922 +1
H 0.90657163 +1 -0.91947842 +1 1.32394433 +1
H -0.38975323 +1 -0.87693772 +1 3.48077010 +1
H 1.12920135 +1 -0.59050486 +1 4.37999046 +1
H 0.19870854 +1 -2.97330302 +1 2.50811149 +1
H 1.66590401 +1 -2.93554357 +1 3.54267616 +1
H 1.80584516 +1 -3.22096128 +1 1.78406857 +1
H 2.91686779 +1 0.31406620 +1 2.12506693 +1
H 3.33950400 +1 -1.03361935 +1 3.21849826 +1
H 3.34997390 +1 -1.27301662 +1 1.45417484 +1
H 0.11198415 +1 1.20593161 +1 2.01911592 +1
H 1.58564740 +1 1.49738726 +1 2.98941432 +1
H 0.15552191 +1 1.47671512 +1 5.09093388 +1
H -0.68237964 +1 3.82739340 +1 4.60956959 +1
H 1.01174035 +1 3.54651195 +1 4.13147076 +1
H -0.28440430 +1 3.59934250 +1 2.88640213 +1
H -2.24599907 +1 1.85236852 +1 4.83906233 +1
H -1.83537095 +1 0.35001510 +1 3.97036098 +1
H -2.14791521 +1 1.84968862 +1 3.06277135 +1
Pt -3.09817109 +1 -1.92702752 +1 11.03677234 +1
Cl -1.09234168 +1 -1.86663823 +1 10.08092717 +1
Cl -3.16147176 +1 0.46196605 +1 11.31583066 +1
Cl -5.09413177 +1 -1.99200859 +1 12.01877742 +1
Cl -3.10908660 +1 -4.30820777 +1 10.75412995 +1
N -2.92965951 +1 -3.66544151 +1 6.61100646 +1
C -3.65657903 +1 -2.92481729 +1 7.69802034 +1
C -3.05636499 +1 -5.14034356 +1 6.84376945 +1
C -1.48739085 +1 -3.26565317 +1 6.57133698 +1
C -3.84257401 +1 -1.45059062 +1 7.30254315 +1
N -4.53478030 +1 -0.70431480 +1 8.40863260 +1
C -4.46448376 +1 0.76802368 +1 8.13986688 +1
C -5.96245777 +1 -1.13970179 +1 8.52947982 +1
H -3.41031370 +1 -3.39508321 +1 5.62724195 +1
H -4.64522987 +1 -3.41471213 +1 7.87185829 +1
H -3.10063278 +1 -3.00801033 +1 8.66959751 +1
H -4.11049723 +1 -5.45781557 +1 6.75384514 +1
H -2.67995374 +1 -5.43298980 +1 7.83972527 +1
H -2.47746444 +1 -5.70116475 +1 6.08737381 +1
H -1.38481431 +1 -2.17628874 +1 6.42188086 +1
H -0.94933707 +1 -3.53278316 +1 7.49752000 +1
H -0.96330016 +1 -3.76762110 +1 5.73740188 +1
H -4.42618133 +1 -1.36837502 +1 6.34788634 +1
H -2.85879802 +1 -0.96498414 +1 7.09530456 +1
H -4.00504867 +1 -0.94237095 +1 9.37056067 +1
H -4.98098137 +1 1.32720019 +1 8.94153169 +1
H -3.41619419 +1 1.11095936 +1 8.11997404 +1
H -4.94359491 +1 1.03137127 +1 7.17954245 +1
H -6.47865262 +1 -0.58297508 +1 9.33354275 +1
H -6.02727831 +1 -2.21326905 +1 8.78300972 +1
H -6.53469693 +1 -0.97065047 +1 7.60106639 +1
Tv -4.53094024 +1 6.00568010 +1 -2.21862375 +1
Tv -8.62334836 +1 -5.06612811 +1 8.91095544 +1
Tv 2.49371655 +1 1.06562556 +1 14.11410084 +1