SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:18:21 2021
No. of days remaining = 365
Empirical Formula: C36 H44 N8 O6 In S4 K = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridie solvate (YUXXIY)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -215.86688 KCAL/MOL = -903.18704 KJ/MOL
H.o.F. per unit cell = -215.86688 KCAL, for 1 unit cells, unit cell = C36 H44 N8 O6 InS4 K
TOTAL ENERGY = -9047.05322 EV
ELECTRONIC ENERGY = -29147385.10144 EV
CORE-CORE REPULSION = 29138338.04822 EV
VOLUME OF UNIT CELL = 1098.505 CUBIC ANGSTROMS
DENSITY = 1.462 GRAMS/CC
A = 9.765 ANGSTROMS
B = 13.013 ANGSTROMS
C = 9.056 ANGSTROMS
ALPHA = 72.979 DEGREES
BETA = 91.878 DEGREES
GAMMA = 93.209 DEGREES
GRADIENT NORM = 13.52300 = 1.35230 PER ATOM
NO. OF FILLED LEVELS = 146
IONIZATION POTENTIAL = 8.873131 EV
HOMO LUMO ENERGIES (EV) = -8.873 -1.343
MOLECULAR WEIGHT = 966.9519
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.36 GPa
Tv( 102) Pressure: 0.56 GPa
Tv( 103) Pressure: 0.47 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 5 MINUTES AND 18.586 SECONDS
COMPUTATION TIME = 5 MINUTES AND 15.840 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-potassium bis(pyridine)-tetrakis(isothiocyanato)-indium(iii) pyridie solvate (YUXXIY)
In -0.01035996 +1 0.00547736 +1 0.00249191 +1
N 0.10776963 +1 2.13062580 +1 0.41588384 +1
C -0.08186135 +1 3.28777095 +1 0.47739502 +1
S -0.30776425 +1 4.87740670 +1 0.59944209 +1
N -2.07141879 +1 0.41427429 +1 -0.56165155 +1
C -3.06404050 +1 0.96025512 +1 -0.87016649 +1
S -4.41503410 +1 1.72117136 +1 -1.32450749 +1
N 0.64023238 +1 0.45245248 +1 -2.16267194 +1
C 1.85973771 +1 0.99535995 +1 -2.39779602 +1
H 2.50217571 +1 1.18883806 +1 -1.52432860 +1
C 2.29917915 +1 1.30542751 +1 -3.68723287 +1
H 3.29279448 +1 1.73527726 +1 -3.83690257 +1
C 1.45895092 +1 1.06142273 +1 -4.76981133 +1
H 1.78113815 +1 1.29694967 +1 -5.78757247 +1
C 0.20090329 +1 0.51506195 +1 -4.52835641 +1
H -0.49436194 +1 0.31784454 +1 -5.34655351 +1
C -0.17783464 +1 0.21671297 +1 -3.21773576 +1
H -1.17133098 +1 -0.21686661 +1 -3.01488548 +1
N -0.14033485 +1 -2.12212474 +1 -0.39505347 +1
N 2.04420885 +1 -0.41447719 +1 0.58673166 +1
N -0.66551441 +1 -0.44050342 +1 2.17054814 +1
C 0.02374095 +1 -3.28414500 +1 -0.43204859 +1
C 3.02452058 +1 -0.97162544 +1 0.91487035 +1
C -1.88165091 +1 -0.99106108 +1 2.40338937 +1
C 0.14589078 +1 -0.19175526 +1 3.22780293 +1
S 0.21792389 +1 -4.88102980 +1 -0.51451370 +1
S 4.35597624 +1 -1.74826253 +1 1.40046639 +1
H -2.51797744 +1 -1.19434891 +1 1.52774049 +1
C -2.32334692 +1 -1.29888983 +1 3.69267483 +1
C -0.23676875 +1 -0.48215393 +1 4.53870215 +1
H 1.13763250 +1 0.24370818 +1 3.02405198 +1
H -3.31235328 +1 -1.73871829 +1 3.84003056 +1
C -1.49093172 +1 -1.03839769 +1 4.77710920 +1
H 0.45383414 +1 -0.27578739 +1 5.35886777 +1
H -1.81389811 +1 -1.27294261 +1 5.79448786 +1
N -7.19270564 +1 -6.54897483 +1 -5.41918969 +1
C -7.65818039 +1 -5.92234856 +1 -4.31804097 +1
H -8.57816546 +1 -5.33882578 +1 -4.44973101 +1
C -7.01576029 +1 -6.00220894 +1 -3.07733960 +1
H -7.44152294 +1 -5.50328160 +1 -2.20907714 +1
C -5.84697694 +1 -6.75513070 +1 -2.97534724 +1
H -5.34249979 +1 -6.86577640 +1 -2.01282004 +1
C -5.34323601 +1 -7.37982303 +1 -4.11389943 +1
H -4.42587688 +1 -7.96307617 +1 -4.07278170 +1
C -6.05466231 +1 -7.26468257 +1 -5.31519994 +1
H -5.70891156 +1 -7.75762695 +1 -6.23286966 +1
N -3.24235235 +1 -5.08933893 +1 2.68057521 +1
C -2.78952910 +1 -5.72687700 +1 1.58059322 +1
H -1.86757431 +1 -6.30803191 +1 1.70796318 +1
C -3.44724545 +1 -5.66296174 +1 0.34695341 +1
H -3.02991007 +1 -6.16908739 +1 -0.52154325 +1
C -4.62076273 +1 -4.91654134 +1 0.25235025 +1
H -5.13790874 +1 -4.81893446 +1 -0.70428324 +1
C -5.11280891 +1 -4.28195251 +1 1.39044365 +1
H -6.03306340 +1 -3.70381610 +1 1.35513839 +1
C -4.38490692 +1 -4.38028190 +1 2.58334970 +1
H -4.72128805 +1 -3.87950844 +1 3.50010470 +1
K -5.32587843 +1 -8.11816318 +1 2.51528775 +1
O -6.78262451 +1 -6.34093695 +1 4.37620419 +1
C -6.34946382 +1 -6.67807084 +1 5.69332351 +1
H -6.63826514 +1 -7.71641574 +1 5.93799777 +1
H -6.82689394 +1 -5.98165687 +1 6.40740875 +1
C -4.83541586 +1 -6.49399429 +1 5.66641476 +1
H -4.52535061 +1 -5.68781338 +1 4.97309292 +1
H -4.43526776 +1 -6.28083875 +1 6.67465412 +1
O -4.30989944 +1 -7.74630444 +1 5.22192136 +1
C -2.89053376 +1 -7.71472508 +1 5.07953538 +1
H -2.44897761 +1 -7.57700399 +1 6.08343691 +1
H -2.59082479 +1 -6.87146274 +1 4.42463674 +1
C -2.51370680 +1 -9.06563326 +1 4.47543566 +1
H -1.48524732 +1 -9.36152569 +1 4.75372423 +1
H -3.21810911 +1 -9.86533026 +1 4.77034050 +1
O -2.56361314 +1 -8.86127451 +1 3.06283010 +1
C -2.23773764 +1 -10.03052519 +1 2.31760418 +1
H -2.88064408 +1 -10.87505616 +1 2.63018142 +1
H -1.17773130 +1 -10.28614249 +1 2.50206528 +1
C -8.16979538 +1 -6.57722565 +1 4.16103450 +1
H -8.40895303 +1 -7.64149990 +1 4.34972307 +1
H -8.75703163 +1 -5.94355328 +1 4.85070410 +1
O -3.86150659 +1 -9.88416955 +1 0.64308098 +1
O -6.33533032 +1 -8.48463329 +1 -0.19689362 +1
O -8.09007781 +1 -7.36525625 +1 1.95809094 +1
C -2.47540304 +1 -9.64186242 +1 0.85705970 +1
C -8.40582561 +1 -6.19114724 +1 2.69980251 +1
C -4.29616103 +1 -9.55239268 +1 -0.67460159 +1
C -5.81033516 +1 -9.73637989 +1 -0.64411427 +1
C -7.75472190 +1 -8.51727075 +1 -0.05338304 +1
C -8.13418812 +1 -7.16434265 +1 0.54495520 +1
H -2.24208565 +1 -8.57584691 +1 0.67072587 +1
H -1.88517213 +1 -10.27002355 +1 0.16462598 +1
H -7.75681154 +1 -5.35264101 +1 2.38389768 +1
H -9.46359950 +1 -5.92752797 +1 2.51465085 +1
H -4.00629329 +1 -8.51583502 +1 -0.92538809 +1
H -3.82136187 +1 -10.25307315 +1 -1.38644333 +1
H -6.11829144 +1 -10.54269782 +1 0.05083231 +1
H -6.21053801 +1 -9.94905475 +1 -1.65282940 +1
H -8.19544347 +1 -8.66060336 +1 -1.05656626 +1
H -8.05213158 +1 -9.35768016 +1 0.60606323 +1
H -9.16105410 +1 -6.86741620 +1 0.26310609 +1
H -7.42880060 +1 -6.36574823 +1 0.25015600 +1
Tv 9.70736380 +1 -1.05721204 +1 -0.08057784 +1
Tv 0.66907345 +1 12.64289774 +1 3.00622008 +1
Tv 0.13529417 +1 4.57894528 +1 -7.81243952 +1