SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:53:33 2021
No. of days remaining = 364
Empirical Formula: C30 H48 N4 O4 Re2 I4 Cl8 S4 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-bis(Pyridinium)methane di-iodo-tetrachloro-rhenium(iv) dimethylsulfoxide slvate (NOYRUO)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -236.51108 KCAL/MOL = -989.56235 KJ/MOL
H.o.F. per unit cell = -118.25554 KCAL, for 2 unit cells, unit cell = C15 H24 N2 O2 Re1 I2 Cl4 S2
TOTAL ENERGY = -10446.04593 EV
ELECTRONIC ENERGY = -29732153.68066 EV
CORE-CORE REPULSION = 29721707.63473 EV
VOLUME OF UNIT CELL = 1280.822 CUBIC ANGSTROMS
DENSITY = 2.360 GRAMS/CC
A = 9.526 ANGSTROMS
B = 14.540 ANGSTROMS
C = 9.655 ANGSTROMS
ALPHA = 101.969 DEGREES
BETA = 98.236 DEGREES
GAMMA = 80.131 DEGREES
GRADIENT NORM = 7.12547 = 0.69871 PER ATOM
NO. OF FILLED LEVELS = 167
IONIZATION POTENTIAL = 5.623301 EV
HOMO LUMO ENERGIES (EV) = -5.623 -3.904
MOLECULAR WEIGHT = 1820.6296
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.14 GPa
Tv( 106) Pressure: 0.28 GPa
Tv( 107) Pressure: 0.08 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 11 MINUTES AND 57.117 SECONDS
COMPUTATION TIME = 11 MINUTES AND 42.829 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
trans-bis(Pyridinium)methane di-iodo-tetrachloro-rhenium(iv) dimethylsulfoxide slvate (NOYRUO)
Re -0.02802086 +1 -0.04652114 +1 -0.05166563 +1
I -6.73484654 +1 -4.32165235 +1 2.70903607 +1
Cl -8.70004510 +1 -1.31142487 +1 2.58685236 +1
Cl -7.70161101 +1 -2.44735122 +1 -0.10155045 +1
I -11.20208019 +1 -2.54183153 +1 0.41392893 +1
Cl -8.85999552 +1 -5.21095167 +1 0.06473777 +1
Cl -10.17757709 +1 -3.81849516 +1 3.49920129 +1
Re -8.98348730 +1 -3.44456776 +1 1.58192220 +1
I 0.01730914 +1 -2.16385338 +1 1.58618848 +1
Cl -1.73642636 +1 -1.06057080 +1 -1.13537620 +1
Cl -1.59394670 +1 0.99041337 +1 1.44876770 +1
I -0.09641278 +1 2.06477193 +1 -1.69669420 +1
Cl 1.68731562 +1 0.96886130 +1 1.02064936 +1
Cl 1.51324158 +1 -1.10096249 +1 -1.57065661 +1
C 3.36905702 +1 -2.38062189 +1 0.46350267 +1
H 2.53524882 +1 -2.88520791 +1 -0.15566789 +1
H 2.97245386 +1 -1.41885723 +1 0.90385503 +1
N 3.76096612 +1 -3.29695688 +1 1.55812872 +1
C 3.84162106 +1 -4.64254319 +1 1.34195061 +1
H 3.64849060 +1 -5.02477971 +1 0.31036784 +1
C 4.12386340 +1 -5.50290993 +1 2.40001337 +1
H 4.19456762 +1 -6.58119652 +1 2.21336773 +1
C 4.29949668 +1 -4.99340071 +1 3.68398839 +1
H 4.50007834 +1 -5.66172141 +1 4.52955784 +1
C 4.20435207 +1 -3.61451524 +1 3.88073661 +1
H 4.34622574 +1 -3.17474629 +1 4.87571070 +1
C 3.92988767 +1 -2.77694024 +1 2.81166615 +1
H 3.84263278 +1 -1.66946222 +1 2.94111614 +1
N 4.50230046 +1 -2.06043161 +1 -0.43354592 +1
C 5.17646296 +1 -0.88479357 +1 -0.24747400 +1
H 4.92359178 +1 -0.26892105 +1 0.65215288 +1
C 6.14161090 +1 -0.48692081 +1 -1.16299256 +1
H 6.66678727 +1 0.45757779 +1 -1.00685993 +1
C 6.42152303 +1 -1.28142185 +1 -2.27743159 +1
H 7.14994932 +1 -0.95622750 +1 -3.03338825 +1
C 5.75201892 +1 -2.49199209 +1 -2.42325851 +1
H 5.96448501 +1 -3.15010684 +1 -3.27458597 +1
C 4.78197902 +1 -2.86776912 +1 -1.49855230 +1
H 4.20106801 +1 -3.81519777 +1 -1.61559205 +1
C -3.47507545 +1 2.28701113 +1 -0.56228607 +1
H -2.63086779 +1 2.78140408 +1 0.04975712 +1
H -3.09110997 +1 1.32686717 +1 -1.02035653 +1
N -3.86549400 +1 3.22081093 +1 -1.64559995 +1
C -4.00877199 +1 4.55429689 +1 -1.38805657 +1
H -3.89159294 +1 4.90375713 +1 -0.33549600 +1
C -4.24449243 +1 5.44792749 +1 -2.42934834 +1
H -4.35755733 +1 6.51627823 +1 -2.20940091 +1
C -4.29818413 +1 4.98596864 +1 -3.74130700 +1
H -4.45432636 +1 5.67635459 +1 -4.57887997 +1
C -4.13084708 +1 3.62170787 +1 -3.98191094 +1
H -4.14653625 +1 3.23755205 +1 -5.00771951 +1
C -3.92656597 +1 2.74460482 +1 -2.92714891 +1
H -3.80810045 +1 1.64542674 +1 -3.08760009 +1
N -4.59361429 +1 1.96533379 +1 0.35083833 +1
C -5.23826359 +1 0.76842780 +1 0.19508593 +1
H -4.98411114 +1 0.14815309 +1 -0.69714962 +1
C -6.17709169 +1 0.36289321 +1 1.13151820 +1
H -6.67935732 +1 -0.60599659 +1 1.00625805 +1
C -6.47379472 +1 1.17109145 +1 2.23086121 +1
H -7.19126215 +1 0.83517377 +1 2.99286579 +1
C -5.83571599 +1 2.40204028 +1 2.34677341 +1
H -6.06134346 +1 3.07031494 +1 3.18603619 +1
C -4.88073957 +1 2.78088066 +1 1.40724681 +1
H -4.31440149 +1 3.73712275 +1 1.50771742 +1
S -4.31052066 +1 -1.36123401 +1 -3.27495560 +1
O -4.70151360 +1 -0.03117197 +1 -2.66861967 +1
C -4.54604724 +1 -1.17479766 +1 -5.05627798 +1
H -4.31606200 +1 -2.11487666 +1 -5.57223435 +1
H -3.87699498 +1 -0.40484142 +1 -5.45511578 +1
H -5.56788820 +1 -0.87946446 +1 -5.32628150 +1
C -5.67118472 +1 -2.48896908 +1 -2.92182976 +1
H -5.69472082 +1 -2.75965501 +1 -1.86041315 +1
H -5.57006377 +1 -3.41759534 +1 -3.49453483 +1
H -6.65633283 +1 -2.05659165 +1 -3.15370075 +1
S -8.55802286 +1 0.57108127 +1 -3.71445721 +1
O -8.08650056 +1 -0.70489467 +1 -4.38124017 +1
C -8.44350826 +1 0.25665722 +1 -1.94117640 +1
H -8.74747836 +1 1.13809186 +1 -1.36747228 +1
H -9.09541545 +1 -0.57380590 +1 -1.64056730 +1
H -7.43270132 +1 -0.01821671 +1 -1.61284655 +1
C -7.20892242 +1 1.75012979 +1 -3.87931771 +1
H -7.27203920 +1 2.28139120 +1 -4.83531398 +1
H -7.23024338 +1 2.50995963 +1 -3.09325728 +1
H -6.21882047 +1 1.26774876 +1 -3.83756890 +1
S -4.27578685 +1 -1.82513127 +1 4.78539139 +1
O -3.27307205 +1 -1.15306010 +1 5.69820163 +1
C -5.87470048 +1 -1.13034259 +1 5.23778035 +1
H -6.13984744 +1 -1.40602373 +1 6.26333281 +1
H -6.67180807 +1 -1.49545317 +1 4.57762699 +1
H -5.89835041 +1 -0.03427111 +1 5.19637763 +1
C -4.04425642 +1 -0.96533353 +1 3.21053869 +1
H -4.12725752 +1 0.12542443 +1 3.30403927 +1
H -4.77644243 +1 -1.29661909 +1 2.46921092 +1
H -3.03529829 +1 -1.13554736 +1 2.80954509 +1
S -0.60867796 +1 -4.00431700 +1 5.22995892 +1
O -1.62250535 +1 -4.62534181 +1 4.29133300 +1
C 0.97280429 +1 -4.70441510 +1 4.72181642 +1
H 1.15065254 +1 -4.50096118 +1 3.66033926 +1
H 1.81009448 +1 -4.26919479 +1 5.27840381 +1
H 1.03300437 +1 -5.79223939 +1 4.84183019 +1
C -0.87062647 +1 -4.92195780 +1 6.76953982 +1
H -0.85317801 +1 -6.00971958 +1 6.62721975 +1
H -0.12401543 +1 -4.67226553 +1 7.52512922 +1
H -1.86449282 +1 -4.70493432 +1 7.18561071 +1
Tv 5.77092237 +1 -3.31875336 +1 -6.81364877 +1
Tv 12.74198756 +1 0.69601223 +1 6.96876417 +1
Tv -0.97820218 +1 9.02457480 +1 -3.29049874 +1