SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 19:10:40 2021
No. of days remaining = 364
Empirical Formula: C24 H36 Ir4 S24 = 88 atoms
RELSCF=10 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(dithioacetato)-iridium (CEDFEX)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 93.22976 KCAL/MOL = 390.07331 KJ/MOL
H.o.F. per unit cell = 23.30744 KCAL, for 4 unit cells, unit cell = C6 H9 Ir1 S6
TOTAL ENERGY = -9049.09607 EV
ELECTRONIC ENERGY = -22284154.33838 EV
CORE-CORE REPULSION = 22275105.24231 EV
VOLUME OF UNIT CELL = 1613.176 CUBIC ANGSTROMS
DENSITY = 1.918 GRAMS/CC
A = 12.570 ANGSTROMS
B = 10.088 ANGSTROMS
C = 12.739 ANGSTROMS
ALPHA = 90.020 DEGREES
BETA = 87.905 DEGREES
GAMMA = 92.077 DEGREES
GRADIENT NORM = 14.62276 = 1.55879 PER ATOM
NO. OF FILLED LEVELS = 156
IONIZATION POTENTIAL = 8.198678 EV
HOMO LUMO ENERGIES (EV) = -8.199 -1.733
MOLECULAR WEIGHT = 1862.8684
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.25 GPa
Tv( 90) Pressure: 0.08 GPa
Tv( 91) Pressure: 0.58 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 14 MINUTES AND 1.320 SECONDS
COMPUTATION TIME = 13 MINUTES AND 48.251 SECONDS
FINAL GEOMETRY OBTAINED
RELSCF=10 MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(dithioacetato)-iridium (CEDFEX)
Ir -0.08852917 +1 -0.22647531 +1 0.09609792 +1
S 1.77761277 +1 0.51208967 +1 -1.18982633 +1
S 1.17976406 +1 1.30474373 +1 1.40731123 +1
C 2.26783666 +1 1.51152689 +1 0.10965301 +1
C 3.43143469 +1 2.39528139 +1 0.10300793 +1
H 3.22099952 +1 3.38905135 +1 0.54557128 +1
H 3.84087172 +1 2.59070010 +1 -0.90500680 +1
H 4.27207452 +1 1.98879327 +1 0.70174508 +1
C -2.05586435 +1 0.06561217 +1 -2.05763959 +1
C -3.02337799 +1 0.21996889 +1 -3.14244796 +1
C -0.51500976 +1 -2.19971990 +1 2.21851538 +1
C -0.74420753 +1 -3.16919087 +1 3.28604977 +1
H -0.47593944 +1 -4.20525729 +1 2.99809895 +1
H -1.79137313 +1 -3.21928822 +1 3.63656823 +1
H -0.13292886 +1 -2.95346078 +1 4.18581478 +1
Ir 5.71842593 +1 6.45164172 +1 -1.76181582 +1
S 5.85928491 +1 6.84069874 +1 -4.11151885 +1
S 6.26566098 +1 4.40229332 +1 -2.83986258 +1
S 8.00505948 +1 6.75931555 +1 -1.15748731 +1
C 6.24606516 +1 5.18912787 +1 -4.35081430 +1
C 6.53930133 +1 4.57027381 +1 -5.63999105 +1
H 6.45791128 +1 3.46740819 +1 -5.63707401 +1
H 7.57074165 +1 4.79653204 +1 -5.98088762 +1
H 5.87847079 +1 4.91831411 +1 -6.45604914 +1
C 7.66376343 +1 6.13106364 +1 0.40067997 +1
C 8.63527325 +1 5.93968130 +1 1.47421684 +1
S 4.84259752 +1 8.53911645 +1 -1.02244879 +1
S 6.00625204 +1 5.74184008 +1 0.48290990 +1
C 3.26205384 +1 7.96771148 +1 -1.26924473 +1
C 2.02786230 +1 8.69655802 +1 -0.99227728 +1
H 2.13419799 +1 9.79617178 +1 -1.06107040 +1
H 1.65584781 +1 8.49777131 +1 0.03472688 +1
H 1.19261807 +1 8.43113385 +1 -1.66687554 +1
Ir 2.49711609 +1 0.81558541 +1 -6.30994630 +1
S 0.61815575 +1 0.11164889 +1 -5.02893955 +1
S 1.19805626 +1 -0.68857192 +1 -7.62893545 +1
C 0.09621566 +1 -0.85937469 +1 -6.33253576 +1
C -1.10150712 +1 -1.69503041 +1 -6.33120993 +1
H -0.94991915 +1 -2.67936120 +1 -6.81711638 +1
H -1.49596051 +1 -1.91587531 +1 -5.32086044 +1
H -1.93799253 +1 -1.22667334 +1 -6.88849027 +1
C 4.45650027 +1 0.48586526 +1 -4.15337290 +1
C 5.41188274 +1 0.31144971 +1 -3.06281487 +1
C 2.96444272 +1 2.84469347 +1 -8.36839904 +1
C 3.21420936 +1 3.86962838 +1 -9.37700019 +1
H 2.95546944 +1 4.89075237 +1 -9.03513043 +1
H 4.26319904 +1 3.92439835 +1 -9.71923725 +1
H 2.60730426 +1 3.71257942 +1 -10.29287051 +1
Ir -3.23936538 +1 6.45772627 +1 -2.44633258 +1
S -4.76342330 +1 6.62435159 +1 -0.62544546 +1
S -2.34623632 +1 7.97971264 +1 -0.85136873 +1
C -3.72017838 +1 7.73528043 +1 0.13889313 +1
C -3.96418467 +1 8.37761715 +1 1.42681228 +1
H -3.72181422 +1 9.45712448 +1 1.43004824 +1
H -5.00993161 +1 8.29501879 +1 1.77496220 +1
H -3.34277388 +1 7.94187098 +1 2.23357779 +1
C -5.24140035 +1 6.60739192 +1 -4.57837528 +1
C -6.22244381 +1 6.69205905 +1 -5.65916371 +1
C -0.77014432 +1 4.97975461 +1 -2.95421263 +1
C 0.42946506 +1 4.20261403 +1 -3.24771004 +1
H 0.20632568 +1 3.12605289 +1 -3.39448470 +1
H 0.97059593 +1 4.52856608 +1 -4.15463841 +1
H 1.16658763 +1 4.23250649 +1 -2.42151643 +1
S -1.27489484 +1 -1.38634325 +1 -1.61432952 +1
H 9.35647910 +1 6.77587878 +1 1.56592261 +1
H 9.25546453 +1 5.03471325 +1 1.31424803 +1
H 8.18242251 +1 5.81975333 +1 2.47547777 +1
S 3.33846822 +1 6.36068996 +1 -1.87391983 +1
S -1.62712899 +1 -0.98925741 +1 1.74679279 +1
S 0.88307439 +1 -2.07409568 +1 1.24945077 +1
S -1.50435135 +1 1.31940456 +1 -1.03657623 +1
H -3.70566703 +1 1.08104266 +1 -3.01056401 +1
H -3.66715214 +1 -0.66792664 +1 -3.28429685 +1
H -2.52258039 +1 0.38642258 +1 -4.11865021 +1
S 3.71065587 +1 1.95759177 +1 -4.60196088 +1
S -4.58037987 +1 5.17283046 +1 -3.94048459 +1
H -6.94713207 +1 5.85720841 +1 -5.66243513 +1
H -6.82207945 +1 7.62172675 +1 -5.64540602 +1
H -5.73713311 +1 6.66378972 +1 -6.65753156 +1
S -1.37478245 +1 6.25915524 +1 -3.90344347 +1
S -1.81496674 +1 4.73973419 +1 -1.61940787 +1
S -4.54883791 +1 7.94606513 +1 -3.76919401 +1
S 4.04019457 +1 1.58295276 +1 -7.95412710 +1
S 1.55568638 +1 2.70865390 +1 -7.41206062 +1
S 3.88115058 +1 -0.76002689 +1 -5.17580816 +1
H 6.03877973 +1 -0.59395384 +1 -3.15937672 +1
H 6.10904432 +1 1.16288016 +1 -2.94875962 +1
H 4.89992577 +1 0.21355929 +1 -2.08264061 +1
Tv -9.87791171 +1 -1.62704467 +1 7.60153182 +1
Tv 6.51397570 +1 -1.11646458 +1 7.62126534 +1
Tv 0.03492656 +1 -12.59912945 +1 -1.88139089 +1