SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:44:30 2021
No. of days remaining = 364
Empirical Formula: C24 H60 Pd2 I8 S4 = 98 atoms
MERS=(1,1,1) MS=2 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Triethylsulfonium tetrakis(iodo)-palladium(ii) (KIBMUE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -293.20720 KCAL/MOL = -1226.77892 KJ/MOL
H.o.F. per unit cell = -146.60360 KCAL, for 2 unit cells, unit cell = C12 H30 Pd1 I4 S2
TOTAL ENERGY = -7319.98382 EV
ELECTRONIC ENERGY = -18364748.53260 EV
CORE-CORE REPULSION = 18357428.54878 EV
VOLUME OF UNIT CELL = 1242.515 CUBIC ANGSTROMS
DENSITY = 2.279 GRAMS/CC
A = 8.897 ANGSTROMS
B = 11.888 ANGSTROMS
C = 11.750 ANGSTROMS
ALPHA = 89.388 DEGREES
BETA = 90.018 DEGREES
GAMMA = 90.679 DEGREES
GRADIENT NORM = 10.72635 = 1.08352 PER ATOM
(SZ) = 2.000000
(S**2) = 6.001797
NO. OF ALPHA ELECTRONS = 130
NO. OF BETA ELECTRONS = 126
IONIZATION POTENTIAL = 6.617646 EV
ALPHA SOMO LUMO (EV) = -6.618 -1.252
BETA SOMO LUMO (EV) = -8.138 -2.660
MOLECULAR WEIGHT = 1705.0140
Pressure required to constrain translation vectors
Tv( 99) Pressure: 0.07 GPa
Tv( 100) Pressure: 0.52 GPa
Tv( 101) Pressure: 0.09 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 8 MINUTES AND 20.457 SECONDS
COMPUTATION TIME = 8 MINUTES AND 11.870 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) MS=2 UHF CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Triethylsulfonium tetrakis(iodo)-palladium(ii) (KIBMUE)
Pd 0.23381122 +1 0.11593692 +1 0.35581476 +1
I -1.59198377 +1 2.00191631 +1 -0.73519249 +1
I -0.33939839 +1 -1.63360897 +1 -1.67336358 +1
I 2.05406304 +1 -1.76868995 +1 1.44962731 +1
I 0.82095035 +1 1.87110209 +1 2.37686046 +1
I -7.40659247 +1 -1.71320395 +1 -4.72817080 +1
Pd -6.46410000 +1 0.31760298 +1 -6.30673893 +1
I -4.42544635 +1 -1.40598397 +1 -7.29234467 +1
I -5.50231679 +1 2.34723066 +1 -7.87744575 +1
I -8.49886205 +1 2.03861381 +1 -5.32485615 +1
S -2.43682269 +1 -2.51824936 +1 3.80484411 +1
C -0.73369158 +1 -3.15845485 +1 3.80724530 +1
C -0.57925798 +1 -4.29124202 +1 2.81133952 +1
C -2.62456636 +1 -1.86470824 +1 2.10930283 +1
C -1.72699382 +1 -0.70248433 +1 1.76567781 +1
C -2.24417925 +1 -0.99316900 +1 4.80277029 +1
C -2.12162927 +1 -1.33595295 +1 6.27588319 +1
H 0.01725764 +1 -2.36879742 +1 3.61010177 +1
H -0.49273604 +1 -3.52031708 +1 4.83175229 +1
H -1.22063237 +1 -5.15325936 +1 3.03556128 +1
H 0.45972725 +1 -4.66106421 +1 2.82355212 +1
H -0.75697523 +1 -3.98783214 +1 1.77044679 +1
H -2.45044918 +1 -2.70491320 +1 1.39516843 +1
H -3.69058438 +1 -1.58603972 +1 1.95394823 +1
H -2.02259983 +1 0.24131790 +1 2.23747596 +1
H -1.73938068 +1 -0.51240660 +1 0.65802410 +1
H -0.63947027 +1 -0.87864015 +1 1.95767336 +1
H -1.37914937 +1 -0.38401335 +1 4.46992531 +1
H -3.13266178 +1 -0.34471701 +1 4.63168179 +1
H -2.98999688 +1 -1.89335836 +1 6.66165245 +1
H -2.06128134 +1 -0.42052709 +1 6.88500564 +1
H -1.22205834 +1 -1.92089832 +1 6.51837728 +1
S -4.57856764 +1 2.20391922 +1 -1.98698145 +1
C -6.24684107 +1 2.89104402 +1 -2.23235407 +1
C -6.18856184 +1 4.18127107 +1 -3.02720245 +1
C -4.00720712 +1 1.88194068 +1 -3.69207730 +1
C -4.81976739 +1 0.86686696 +1 -4.45487615 +1
C -4.96859320 +1 0.51999365 +1 -1.37705120 +1
C -5.43424082 +1 0.57903575 +1 0.06557447 +1
H -6.93934612 +1 2.17131877 +1 -2.71106900 +1
H -6.69629828 +1 3.08233735 +1 -1.23188621 +1
H -5.63654320 +1 4.97723605 +1 -2.50978797 +1
H -7.20773459 +1 4.56701364 +1 -3.19882718 +1
H -5.76184962 +1 4.06111246 +1 -4.03262268 +1
H -3.98724824 +1 2.85457128 +1 -4.24010230 +1
H -2.93887048 +1 1.57128440 +1 -3.65314477 +1
H -4.65897570 +1 -0.16713099 +1 -4.13046358 +1
H -4.56400776 +1 0.88218018 +1 -5.54664512 +1
H -5.92101036 +1 1.07055554 +1 -4.47066641 +1
H -5.72220039 +1 0.00666580 +1 -2.00835619 +1
H -4.05450307 +1 -0.10977662 +1 -1.45669122 +1
H -4.68295150 +1 1.01273677 +1 0.74485619 +1
H -5.63204385 +1 -0.43242026 +1 0.45253301 +1
H -6.36458542 +1 1.14810892 +1 0.20432274 +1
S -1.92470314 +1 -4.45596537 +1 -4.20302209 +1
C -3.61620966 +1 -3.78579237 +1 -4.15833078 +1
C -3.75381466 +1 -2.68951750 +1 -3.12101107 +1
C -1.75373160 +1 -5.21987929 +1 -2.55299096 +1
C -2.63587580 +1 -6.41997017 +1 -2.31072082 +1
C -2.18389499 +1 -5.90436529 +1 -5.29839005 +1
C -2.25949623 +1 -5.46255327 +1 -6.74752100 +1
H -4.37458035 +1 -4.57530650 +1 -3.98600705 +1
H -3.86388645 +1 -3.38945350 +1 -5.16770025 +1
H -3.14688207 +1 -1.80458875 +1 -3.35421428 +1
H -4.80347869 +1 -2.35401812 +1 -3.06812885 +1
H -3.51229034 +1 -3.01735518 +1 -2.10006646 +1
H -1.96001422 +1 -4.43764122 +1 -1.78388010 +1
H -0.68368079 +1 -5.48412944 +1 -2.39601492 +1
H -2.31927522 +1 -7.32004069 +1 -2.84975491 +1
H -2.62443286 +1 -6.69609814 +1 -1.22048525 +1
H -3.72384186 +1 -6.24512320 +1 -2.49846546 +1
H -3.09168436 +1 -6.47768186 +1 -5.02023571 +1
H -1.34102008 +1 -6.61607644 +1 -5.15961708 +1
H -1.34067099 +1 -4.96656216 +1 -7.09490899 +1
H -2.39809563 +1 -6.32631003 +1 -7.41537384 +1
H -3.09693134 +1 -4.78200996 +1 -6.96014401 +1
S -4.74123044 +1 4.70924212 +1 2.21995746 +1
C -3.08433020 +1 4.01001468 +1 2.50666073 +1
C -3.15781849 +1 2.72962105 +1 3.31454992 +1
C -5.35186488 +1 5.05190422 +1 3.90703283 +1
C -4.47340570 +1 5.96425721 +1 4.72553114 +1
C -4.30604977 +1 6.38497962 +1 1.62165185 +1
C -3.82658046 +1 6.32379702 +1 0.18416673 +1
H -2.39668433 +1 4.73202874 +1 2.99085667 +1
H -2.61735538 +1 3.80616357 +1 1.51692910 +1
H -3.68602741 +1 1.92382901 +1 2.78886237 +1
H -2.14041471 +1 2.35438725 +1 3.51956668 +1
H -3.61620932 +1 2.85956933 +1 4.30487181 +1
H -5.49475758 +1 4.07625149 +1 4.42881673 +1
H -6.37906840 +1 5.47452006 +1 3.83499814 +1
H -4.55662590 +1 7.02344645 +1 4.45498417 +1
H -4.73994535 +1 5.90996846 +1 5.81382286 +1
H -3.38875601 +1 5.68829681 +1 4.74252408 +1
H -3.54579641 +1 6.87199778 +1 2.26717858 +1
H -5.20424462 +1 7.03669387 +1 1.69847051 +1
H -4.58610189 +1 5.92384682 +1 -0.50615961 +1
H -3.58888655 +1 7.33102778 +1 -0.19141061 +1
H -2.91543216 +1 5.72305205 +1 0.04826613 +1
Tv 4.82366966 +1 7.37066234 +1 1.24999575 +1
Tv 9.82424276 +1 -6.67731859 +1 0.45934121 +1
Tv -1.20079197 +1 -1.19039702 +1 11.62723717 +1