SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 12:34:42 2021
No. of days remaining = 364
Empirical Formula: C12 H36 O6 Tc3 Cl12 S6 = 75 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Trichloro-tris(dimethylsulfoxide)-technetium(iv)) hexachloro-technetate(iv) JEPQOL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -688.12917 KCAL/MOL = -2879.13244 KJ/MOL
H.o.F. per unit cell = -229.37639 KCAL, for 3 unit cells, unit cell = C4 H12 O2 Tc1 Cl4 S2
TOTAL ENERGY = -8642.16601 EV
ELECTRONIC ENERGY = -23363675.00841 EV
CORE-CORE REPULSION = 23355032.84241 EV
VOLUME OF UNIT CELL = 962.887 CUBIC ANGSTROMS
DENSITY = 2.054 GRAMS/CC
A = 13.168 ANGSTROMS
B = 9.431 ANGSTROMS
C = 8.722 ANGSTROMS
ALPHA = 86.539 DEGREES
BETA = 77.419 DEGREES
GAMMA = 65.686 DEGREES
GRADIENT NORM = 12.74953 = 1.47219 PER ATOM
(SZ) = 0.500000
(S**2) = 4.755100
NO. OF ALPHA ELECTRONS = 131
NO. OF BETA ELECTRONS = 130
IONIZATION POTENTIAL = 8.269403 EV
ALPHA SOMO LUMO (EV) = -8.651 -0.906
BETA SOMO LUMO (EV) = -8.269 -1.288
MOLECULAR WEIGHT = 1190.9274
Pressure required to constrain translation vectors
Tv( 76) Pressure: 0.31 GPa
Tv( 77) Pressure: 0.14 GPa
Tv( 78) Pressure: 0.58 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 14 MINUTES AND 7.160 SECONDS
COMPUTATION TIME = 13 MINUTES AND 51.182 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Trichloro-tris(dimethylsulfoxide)-technetium(iv)) hexachloro-technetate(iv) JEPQOL)
Tc 0.12319465 +1 0.49799846 +1 -0.06607383 +1
Cl -8.36284979 +1 -0.56925653 +1 -7.28952810 +1
Cl -10.57941538 +1 1.74765082 +1 -7.11211725 +1
Cl -7.39163227 +1 2.69513631 +1 -7.04882780 +1
Cl -9.05314256 +1 2.96417696 +1 -4.27392793 +1
Cl -6.84229448 +1 0.64600948 +1 -4.44729934 +1
Cl -10.03220238 +1 -0.30641946 +1 -4.52821652 +1
Tc -8.70936340 +1 1.19733598 +1 -5.78234648 +1
Cl -0.93607691 +1 0.55524235 +1 -2.18898977 +1
Cl 1.44181414 +1 -1.32168130 +1 -0.91856227 +1
Cl -1.47198131 +1 -0.99540309 +1 0.87018676 +1
S -2.08774916 +1 2.19044982 +1 1.72390394 +1
O -0.81326178 +1 2.03593786 +1 0.80591221 +1
C -1.42699494 +1 1.84524071 +1 3.32679592 +1
H -0.71890296 +1 0.99448248 +1 3.32757965 +1
H -2.21923990 +1 1.55750532 +1 4.04447777 +1
H -0.86439694 +1 2.66791087 +1 3.79801449 +1
C -2.17681775 +1 3.95934138 +1 1.70436566 +1
H -2.66519415 +1 4.31779060 +1 0.78096450 +1
H -1.18508280 +1 4.45240812 +1 1.70537904 +1
H -2.70165702 +1 4.39560092 +1 2.56772061 +1
S 2.23137367 +1 1.93841876 +1 -2.17279133 +1
O 1.62767026 +1 1.68720676 +1 -0.72920283 +1
C 2.33128465 +1 3.70535469 +1 -2.17567589 +1
H 1.56848723 +1 4.16762177 +1 -1.51856471 +1
H 2.13041132 +1 4.14950560 +1 -3.17028729 +1
H 3.29194418 +1 4.14336615 +1 -1.86174924 +1
C 3.89820366 +1 1.39315626 +1 -1.84492150 +1
H 3.96799783 +1 0.28819293 +1 -1.86631772 +1
H 4.27076362 +1 1.68351302 +1 -0.85114328 +1
H 4.64552916 +1 1.75764912 +1 -2.56240353 +1
S 1.93351020 +1 -0.80152579 +1 2.40446847 +1
O 1.03134388 +1 0.33060934 +1 1.77338361 +1
C 2.22415902 +1 -0.11991817 +1 4.01924421 +1
H 1.31408872 +1 -0.12225403 +1 4.65031161 +1
H 2.57220632 +1 0.92556210 +1 4.03723546 +1
H 2.97529203 +1 -0.68055060 +1 4.60168138 +1
C 3.48194132 +1 -0.47913002 +1 1.57786862 +1
H 3.71477352 +1 -1.26146935 +1 0.82957017 +1
H 4.35737051 +1 -0.44008579 +1 2.23730923 +1
H 3.49065665 +1 0.47103246 +1 1.01810399 +1
Tc -5.88642916 +1 -3.90517113 +1 -1.21963080 +1
Cl -4.84854109 +1 -3.95408916 +1 0.91517841 +1
Cl -7.20548660 +1 -2.07845955 +1 -0.37968277 +1
Cl -4.27572110 +1 -2.42202732 +1 -2.14111051 +1
S -3.68112876 +1 -5.60289516 +1 -3.01501863 +1
O -4.94535028 +1 -5.44629212 +1 -2.08071486 +1
C -4.36457023 +1 -5.29429833 +1 -4.61613245 +1
H -5.11112747 +1 -4.47732698 +1 -4.61956870 +1
H -3.58629463 +1 -4.97336742 +1 -5.33418090 +1
H -4.88922267 +1 -6.14447544 +1 -5.08333636 +1
C -3.57285244 +1 -7.37067194 +1 -2.97207695 +1
H -3.10385289 +1 -7.71271208 +1 -2.03311940 +1
H -4.55720422 +1 -7.87747213 +1 -2.99409436 +1
H -3.01899847 +1 -7.80810074 +1 -3.81661495 +1
S -8.01933072 +1 -5.31228119 +1 0.88144119 +1
O -7.41330130 +1 -5.07235173 +1 -0.56293155 +1
C -8.10627769 +1 -7.08025789 +1 0.90239416 +1
H -7.33291052 +1 -7.54549729 +1 0.26053437 +1
H -7.91603997 +1 -7.51012092 +1 1.90489457 +1
H -9.05988493 +1 -7.52710661 +1 0.58008966 +1
C -9.69367481 +1 -4.79188294 +1 0.55098927 +1
H -9.78368953 +1 -3.68871647 +1 0.56937685 +1
H -10.06159957 +1 -5.08941365 +1 -0.44264230 +1
H -10.43315885 +1 -5.16996669 +1 1.26938480 +1
S -7.68819491 +1 -2.60999749 +1 -3.69710886 +1
O -6.78609813 +1 -3.74163725 +1 -3.06224534 +1
C -7.95320935 +1 -3.29654492 +1 -5.31366733 +1
H -7.02301776 +1 -3.33690495 +1 -5.91210738 +1
H -8.33915945 +1 -4.32820460 +1 -5.33456174 +1
H -8.66327247 +1 -2.71480771 +1 -5.92658377 +1
C -9.24368419 +1 -2.94077149 +1 -2.88843194 +1
H -9.46928614 +1 -2.18237052 +1 -2.11266641 +1
H -10.11451116 +1 -2.94343285 +1 -3.55501525 +1
H -9.26605202 +1 -3.91057297 +1 -2.36402815 +1
Tv 13.15752741 +1 0.23976646 +1 -0.47449652 +1
Tv 3.63996352 +1 8.28979812 +1 -2.64066204 +1
Tv 2.15429792 +1 2.24838714 +1 8.14729494 +1