SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:28:31 2021
No. of days remaining = 365
Empirical Formula: C20 H24 N8 O2 Pt2 S2 Cl2 P2 F12 = 74 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(2,2'-Bipyrimidine)-chloro-(dimethyl sulfoxide)-platinum(ii) hexafluorophosphate(USOWIJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -975.68368 KCAL/MOL = -4082.26051 KJ/MOL
H.o.F. per unit cell = -487.84184 KCAL, for 2 unit cells, unit cell = C10 H12 N4 O1 Pt1 S1 Cl1 P1 F6
TOTAL ENERGY = -12719.16809 EV
ELECTRONIC ENERGY = -36599705.60949 EV
CORE-CORE REPULSION = 36586986.44140 EV
VOLUME OF UNIT CELL = 906.355 CUBIC ANGSTROMS
DENSITY = 2.242 GRAMS/CC
A = 9.878 ANGSTROMS
B = 10.175 ANGSTROMS
C = 9.636 ANGSTROMS
ALPHA = 76.587 DEGREES
BETA = 74.550 DEGREES
GAMMA = 89.604 DEGREES
GRADIENT NORM = 20.03098 = 2.32855 PER ATOM
NO. OF FILLED LEVELS = 148
IONIZATION POTENTIAL = 9.487974 EV
HOMO LUMO ENERGIES (EV) = -9.488 -1.662
MOLECULAR WEIGHT = 1223.5963
Pressure required to constrain translation vectors
Tv( 75) Pressure: 0.37 GPa
Tv( 76) Pressure: 0.16 GPa
Tv( 77) Pressure: 1.35 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 6 MINUTES AND 31.555 SECONDS
COMPUTATION TIME = 6 MINUTES AND 28.460 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(2,2'-Bipyrimidine)-chloro-(dimethyl sulfoxide)-platinum(ii) hexafluorophosphate(USOWIJ)
Pt 0.00301376 +1 0.13873300 +1 -0.45299500 +1
S 2.16572738 +1 0.11403164 +1 -0.23670491 +1
Cl 0.02953126 +1 2.41457062 +1 -0.62345191 +1
O 2.72364180 +1 -1.19643929 +1 -0.49819296 +1
N -0.31324493 +1 -1.87523576 +1 -0.33576516 +1
N -2.04321600 +1 -3.46775599 +1 0.21105908 +1
N -3.82715182 +1 -1.27978076 +1 0.53944520 +1
N -2.09435502 +1 0.11437266 +1 -0.37690199 +1
C 0.51702256 +1 -2.91282520 +1 -0.61715284 +1
H 1.53489461 +1 -2.68599249 +1 -0.99676867 +1
C 0.10523790 +1 -4.24102766 +1 -0.46957206 +1
H 0.77979474 +1 -5.06952124 +1 -0.73530478 +1
C -1.19208766 +1 -4.49106511 +1 -0.02441325 +1
H -1.59069927 +1 -5.50405736 +1 0.14858782 +1
C -1.60681164 +1 -2.21726799 +1 0.01966546 +1
C -2.57839708 +1 -1.08852777 +1 0.09053747 +1
C -4.69785578 +1 -0.24705354 +1 0.46058437 +1
H -5.70821174 +1 -0.44834406 +1 0.85955052 +1
C -4.31688226 +1 0.97430831 +1 -0.09434101 +1
H -5.01919028 +1 1.81430758 +1 -0.17165284 +1
C -2.98475999 +1 1.12203928 +1 -0.50812274 +1
H -2.62027275 +1 2.07403863 +1 -0.94368701 +1
C 2.92722717 +1 1.27526442 +1 -1.29377042 +1
H 3.79275181 +1 0.84184018 +1 -1.84051757 +1
H 3.37448396 +1 2.15135051 +1 -0.79477139 +1
H 2.28772479 +1 1.68013737 +1 -2.08956366 +1
C 2.56746110 +1 0.57581916 +1 1.40224067 +1
H 1.74720185 +1 0.41184478 +1 2.13372053 +1
H 2.88844811 +1 1.61551291 +1 1.53536372 +1
H 3.39818524 +1 -0.02576838 +1 1.82312637 +1
Pt -4.08276773 +1 3.03560751 +1 -3.59342797 +1
S -6.24688905 +1 3.06516108 +1 -3.78237685 +1
Cl -4.12182675 +1 0.75927758 +1 -3.44029929 +1
O -6.80318167 +1 4.37374620 +1 -3.50716524 +1
N -3.76168911 +1 5.04710984 +1 -3.70875138 +1
N -2.04518460 +1 6.64204617 +1 -4.29001691 +1
N -0.24133003 +1 4.45970782 +1 -4.55781655 +1
N -1.99049851 +1 3.05663327 +1 -3.68640139 +1
C -4.59586459 +1 6.08255115 +1 -3.43607859 +1
H -5.61123880 +1 5.85658929 +1 -3.04797423 +1
C -4.19457698 +1 7.41079801 +1 -3.60640830 +1
H -4.87518987 +1 8.23590957 +1 -3.34767634 +1
C -2.90319972 +1 7.66260938 +1 -4.06693539 +1
H -2.51773428 +1 8.67754141 +1 -4.25718705 +1
C -2.47082571 +1 5.39168249 +1 -4.07405546 +1
C -1.49749697 +1 4.26398983 +1 -4.13408460 +1
C 0.62497603 +1 3.42351970 +1 -4.48300828 +1
H 1.64182610 +1 3.62398178 +1 -4.86467472 +1
C 0.23141806 +1 2.19430000 +1 -3.95376945 +1
H 0.93077821 +1 1.35259228 +1 -3.87834962 +1
C -1.10502988 +1 2.04422281 +1 -3.55840594 +1
H -1.47513543 +1 1.08770850 +1 -3.13761825 +1
C -7.00535386 +1 1.90205865 +1 -2.72552297 +1
H -7.88871692 +1 2.33016335 +1 -2.20234355 +1
H -7.43070893 +1 1.01158211 +1 -3.21737957 +1
H -6.37140984 +1 1.52045188 +1 -1.91356238 +1
C -6.66382064 +1 2.61507406 +1 -5.42048891 +1
H -5.85000981 +1 2.77893694 +1 -6.15942708 +1
H -6.99089732 +1 1.57707263 +1 -5.55207515 +1
H -7.49459624 +1 3.22314841 +1 -5.83150587 +1
P -8.84902131 +1 1.45759116 +1 1.14670410 +1
F -10.04975435 +1 0.56885419 +1 0.65044098 +1
F -7.62687235 +1 2.32433098 +1 1.64289188 +1
F -9.27780027 +1 2.61903899 +1 0.17217572 +1
F -8.43212239 +1 0.30133451 +1 2.13378751 +1
F -9.77990747 +1 2.08167620 +1 2.27054969 +1
F -7.92463586 +1 0.82270576 +1 0.02879279 +1
P -2.90444081 +1 5.44119033 +1 -0.18434755 +1
F -1.71987601 +1 6.34828652 +1 0.31946509 +1
F -4.11208363 +1 4.55743584 +1 -0.68620859 +1
F -2.45240705 +1 4.28132340 +1 0.78159548 +1
F -3.34448880 +1 6.59787822 +1 -1.16160123 +1
F -1.96532504 +1 4.84137218 +1 -1.31430783 +1
F -3.83771811 +1 6.05134177 +1 0.94023829 +1
Tv 7.66069356 +1 -3.72206276 +1 -5.00261621 +1
Tv 1.67854012 +1 -6.73292504 +1 7.44118618 +1
Tv 7.85297616 +1 3.44033629 +1 4.39750286 +1