SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:16:17 2021
No. of days remaining = 364
Empirical Formula: C28 H48 O12 Ru2 S16 F12 = 118 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) FENDUX)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1158.44294 KCAL/MOL = -4846.92527 KJ/MOL
H.o.F. per unit cell = -579.22147 KCAL, for 2 unit cells, unit cell = C14 H24 O6 Ru1 S8 F6
TOTAL ENERGY = -16497.46691 EV
ELECTRONIC ENERGY = -47140941.35427 EV
CORE-CORE REPULSION = 47124443.88737 EV
VOLUME OF UNIT CELL = 1402.600 CUBIC ANGSTROMS
DENSITY = 1.799 GRAMS/CC
A = 8.118 ANGSTROMS
B = 16.964 ANGSTROMS
C = 10.534 ANGSTROMS
ALPHA = 90.307 DEGREES
BETA = 104.623 DEGREES
GAMMA = 92.063 DEGREES
GRADIENT NORM = 11.81955 = 1.08808 PER ATOM
NO. OF FILLED LEVELS = 214
IONIZATION POTENTIAL = 7.641732 EV
HOMO LUMO ENERGIES (EV) = -7.642 -1.321
MOLECULAR WEIGHT = 1519.7608
Pressure required to constrain translation vectors
Tv( 119) Pressure: 0.16 GPa
Tv( 120) Pressure: 0.31 GPa
Tv( 121) Pressure: 0.24 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 14 MINUTES AND 16.922 SECONDS
COMPUTATION TIME = 13 MINUTES AND 44.809 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,4,7-Trithiacyclononane-S,S',S'')-ruthenium bis(trifluoromethanesulfonate) FENDUX)
Ru -0.61475247 +1 0.04523691 +1 0.43679617 +1
S -0.55155329 +1 -1.54910414 +1 1.95945804 +1
S -1.23175834 +1 1.49002035 +1 1.92273761 +1
S -2.66878432 +1 -0.46918900 +1 -0.02244183 +1
C -1.06001105 +1 -0.76427523 +1 3.54615275 +1
C -0.83166669 +1 0.71984773 +1 3.53323596 +1
C -3.06709515 +1 1.44195893 +1 1.97067537 +1
C -3.68782032 +1 0.85436786 +1 0.73625776 +1
C -3.14076112 +1 -1.94187075 +1 0.98187441 +1
C -1.96849862 +1 -2.65169796 +1 1.59808578 +1
H -0.47708264 +1 -1.26036984 +1 4.35918679 +1
H -2.11439832 +1 -1.02770427 +1 3.78958918 +1
H -1.45789198 +1 1.22423724 +1 4.31728596 +1
H 0.21908513 +1 0.98490566 +1 3.81503498 +1
H -3.38811078 +1 2.51687741 +1 2.11465591 +1
H -3.41491663 +1 0.94113484 +1 2.89771496 +1
H -4.70927995 +1 0.44751879 +1 0.95047994 +1
H -3.84382133 +1 1.63381218 +1 -0.04155322 +1
H -3.68867087 +1 -2.61859219 +1 0.27266415 +1
H -3.90768110 +1 -1.65891598 +1 1.73401672 +1
H -2.25791177 +1 -3.17146316 +1 2.54853844 +1
H -1.57745375 +1 -3.47370912 +1 0.93754766 +1
S -0.66935336 +1 1.65019893 +1 -1.08452969 +1
S -0.00461491 +1 -1.39444354 +1 -1.06002051 +1
S 1.43389372 +1 0.54689491 +1 0.90206053 +1
C -0.15878284 +1 0.86556562 +1 -2.67020176 +1
C 0.76400097 +1 2.73293174 +1 -0.72356411 +1
C -0.41325749 +1 -0.61380027 +1 -2.66323811 +1
C 1.83165358 +1 -1.35006368 +1 -1.10133954 +1
C 2.44646037 +1 -0.78711507 +1 0.14795247 +1
C 1.92735998 +1 2.00290449 +1 -0.11435110 +1
H -0.72169223 +1 1.37809087 +1 -3.48680887 +1
H 0.90278366 +1 1.11128570 +1 -2.90186741 +1
H 1.05581552 +1 3.25152480 +1 -1.67429773 +1
H 0.38632701 +1 3.56167908 +1 -0.06306612 +1
H 0.19349355 +1 -1.12284718 +1 -3.46080171 +1
H -1.46986478 +1 -0.86266577 +1 -2.93222785 +1
H 2.14967150 +1 -2.42246061 +1 -1.26730235 +1
H 2.18292612 +1 -0.82982930 +1 -2.01601409 +1
H 3.47268981 +1 -0.38915700 +1 -0.04471356 +1
H 2.57673795 +1 -1.57658802 +1 0.91990642 +1
H 2.49519972 +1 2.67373014 +1 0.58611402 +1
H 2.68219454 +1 1.70255775 +1 -0.87219035 +1
Ru -8.61289105 +1 6.14752190 +1 0.54561241 +1
S -9.38884343 +1 7.02972418 +1 -1.31285863 +1
S -9.78144561 +1 7.60301847 +1 1.72498404 +1
S -10.30600646 +1 4.75719474 +1 0.63456484 +1
C -10.54041439 +1 8.38733430 +1 -0.83515769 +1
C -10.25273528 +1 8.92934826 +1 0.53900563 +1
C -11.42819805 +1 6.85167049 +1 2.10300705 +1
C -11.39661347 +1 5.34985358 +1 1.99324096 +1
C -11.34754686 +1 5.12922287 +1 -0.84110546 +1
C -10.55910120 +1 5.77038308 +1 -1.94806120 +1
H -11.61116095 +1 8.05739175 +1 -0.95084038 +1
H -10.44354628 +1 9.17491895 +1 -1.61847977 +1
H -11.13330051 +1 9.47972238 +1 0.93951832 +1
H -9.43533142 +1 9.68455996 +1 0.53655760 +1
H -11.70856446 +1 7.16795687 +1 3.13301598 +1
H -12.21810427 +1 7.29451256 +1 1.44501279 +1
H -12.42739664 +1 4.94575204 +1 1.83600704 +1
H -11.05574657 +1 4.85892216 +1 2.94410136 +1
H -12.20512445 +1 5.77931074 +1 -0.54540954 +1
H -11.79461441 +1 4.16752061 +1 -1.17011438 +1
H -11.25022700 +1 6.27881601 +1 -2.68601661 +1
H -9.98894157 +1 5.04057734 +1 -2.55369877 +1
S -7.83656571 +1 5.27368167 +1 2.39855720 +1
S -7.46219329 +1 4.69437115 +1 -0.63380433 +1
S -6.92369954 +1 7.53324737 +1 0.45104785 +1
C -6.70252700 +1 3.89947986 +1 1.93019246 +1
C -6.63257948 +1 6.51266780 +1 3.01719682 +1
C -6.94027670 +1 3.37538584 +1 0.53924434 +1
C -5.83670525 +1 5.45767795 +1 -1.07169405 +1
C -5.85853628 +1 6.95803227 +1 -0.93454758 +1
C -5.84653568 +1 7.12653263 +1 1.89276557 +1
H -5.62592725 +1 4.20567329 +1 2.08122298 +1
H -6.84078566 +1 3.10498586 +1 2.69819757 +1
H -5.94477393 +1 5.99319370 +1 3.74833694 +1
H -7.17895348 +1 7.25895387 +1 3.62401972 +1
H -6.01907019 +1 2.88466562 +1 0.14677949 +1
H -7.71464150 +1 2.57832541 +1 0.51250352 +1
H -5.60554619 +1 5.15847610 +1 -2.11934076 +1
H -5.02104671 +1 4.99988261 +1 -0.45732855 +1
H -4.82496342 +1 7.35331333 +1 -0.78172438 +1
H -6.21080005 +1 7.46525873 +1 -1.87294144 +1
H -5.02411394 +1 6.44864460 +1 1.56838333 +1
H -5.35262548 +1 8.06924697 +1 2.20864755 +1
S 0.94435850 +1 3.98989673 +1 -4.96774292 +1
C 0.98902859 +1 2.69438646 +1 -6.39072935 +1
F 1.69412333 +1 3.01858292 +1 -7.47436092 +1
F -0.20181435 +1 2.35207113 +1 -6.87887866 +1
F 1.51286527 +1 1.52474721 +1 -6.01867958 +1
O 1.07613340 +1 3.06398179 +1 -3.83583091 +1
O 2.16080109 +1 4.77992027 +1 -5.18510904 +1
O -0.34087604 +1 4.63803398 +1 -5.15692206 +1
S -4.64176563 +1 0.10355235 +1 -4.78358481 +1
C -4.60773210 +1 1.31726259 +1 -3.29479493 +1
F -5.32404408 +1 0.96905529 +1 -2.22807522 +1
F -3.39444441 +1 1.56294733 +1 -2.80271781 +1
F -5.06320008 +1 2.53720456 +1 -3.59100280 +1
O -4.77626898 +1 1.08817855 +1 -5.86664055 +1
O -5.87557342 +1 -0.66487542 +1 -4.58720977 +1
O -3.37180704 +1 -0.58818982 +1 -4.66002991 +1
S -6.54613619 +1 -1.90301871 +1 -0.51814099 +1
C -7.85202307 +1 -3.25394760 +1 -0.13031940 +1
F -9.09755196 +1 -2.82235117 +1 0.04660763 +1
F -7.60441795 +1 -3.98659303 +1 0.95681416 +1
F -7.97150277 +1 -4.16177641 +1 -1.10107895 +1
O -5.52556981 +1 -2.75162183 +1 -1.13456507 +1
O -7.33906564 +1 -1.04672196 +1 -1.39313787 +1
O -6.16328171 +1 -1.35630867 +1 0.78544009 +1
S -12.94312929 +1 -0.55682496 +1 0.79625630 +1
C -11.72708032 +1 0.88007947 +1 0.41780114 +1
F -10.45141893 +1 0.53090389 +1 0.27304007 +1
F -11.99762209 +1 1.58381173 +1 -0.68250707 +1
F -11.69206796 +1 1.80170290 +1 1.38237207 +1
O -14.02888802 +1 0.21466378 +1 1.40400356 +1
O -12.09557316 +1 -1.33418328 +1 1.69492809 +1
O -13.27898068 +1 -1.14825836 +1 -0.49763778 +1
Tv 2.35838221 +1 5.30766439 +1 5.67111780 +1
Tv 15.96473131 +1 -2.52169944 +1 -5.15294297 +1
Tv 0.04876745 +1 -9.32497306 +1 4.90036952 +1