SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 23:57:52 2021
No. of days remaining = 364
Empirical Formula: Ir16 Cl48 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) trichloride (IrCl3) (ICSD 23171)
h=-58.7 hr=dean
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -732.26188 KCAL/MOL = -3063.78372 KJ/MOL
H.o.F. per unit cell = -45.76637 KCAL, for 16 unit cells, unit cell = Ir1 Cl3
TOTAL ENERGY = -18309.84814 EV
ELECTRONIC ENERGY = -52918901.04355 EV
CORE-CORE REPULSION = 52900591.19541 EV
VOLUME OF UNIT CELL = 352.492 CUBIC ANGSTROMS
DENSITY = 5.626 GRAMS/CC
A = 6.094 ANGSTROMS
B = 10.327 ANGSTROMS
C = 5.939 ANGSTROMS
ALPHA = 89.937 DEGREES
BETA = 109.443 DEGREES
GAMMA = 90.054 DEGREES
VOLUME OF CLUSTER = 1409.96658 ANGSTROMS**3 = 849.101 CM**3/MOLE
GRADIENT NORM = 12.62558 = 1.57820 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 8.605953 EV
HOMO LUMO ENERGIES (EV) = -8.606 -3.201
MOLECULAR WEIGHT = 4777.2640
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.01 GPa
Tv( 66) Pressure: 0.36 GPa
Tv( 67) Pressure: 0.46 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 37 MINUTES AND 57.703 SECONDS
COMPUTATION TIME = 37 MINUTES AND 42.437 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iridium(iii) trichloride (IrCl3) (ICSD 23171)
h=-58.7 hr=dean
Ir -0.01949744 +1 0.02582676 +1 0.01878130 +1
Ir -3.45592666 +1 0.01930111 +1 0.01353842 +1
Ir -5.18400460 +1 -2.94333282 +1 0.00841981 +1
Ir 1.70814257 +1 2.99905161 +1 0.02304135 +1
Cl -1.73774200 +1 0.94932915 +1 -1.29245930 +1
Cl -1.73822982 +1 -0.91835761 +1 1.31615674 +1
Cl -6.89879851 +1 -2.01420459 +1 -1.30130408 +1
Cl -6.89873367 +1 2.04952754 +1 1.31798325 +1
Cl 0.03861353 +1 1.97671011 +1 1.32871522 +1
Cl 0.04026569 +1 -1.92126185 +1 -1.29543387 +1
Cl -3.51330426 +1 -1.92952891 +1 -1.29765454 +1
Cl -3.51346125 +1 1.97063008 +1 1.32175071 +1
Cl -5.12884917 +1 -0.99327783 +1 1.31827600 +1
Cl -5.12742528 +1 1.03609533 +1 -1.28898763 +1
Cl 1.65638437 +1 1.04228625 +1 -1.27816291 +1
Cl 1.65529515 +1 -0.98504226 +1 1.32178624 +1
Ir -0.01812015 +1 -1.96465029 +1 -5.66675399 +1
Ir -3.45675158 +1 -1.97094914 +1 -5.67152541 +1
Ir -5.18611281 +1 -4.93321727 +1 -5.67322761 +1
Ir 1.70963304 +1 1.00824577 +1 -5.66317012 +1
Cl -1.73762302 +1 -1.04024212 +1 -6.97637639 +1
Cl -1.73824936 +1 -2.90722163 +1 -4.36907128 +1
Cl -6.89933426 +1 -3.99799409 +1 -6.98027618 +1
Cl -6.89875382 +1 0.05227681 +1 -4.37256323 +1
Cl 0.04014019 +1 -0.01185911 +1 -4.35770243 +1
Cl 0.04036517 +1 -3.91322303 +1 -6.97962693 +1
Cl -3.51394733 +1 -3.92217073 +1 -6.98017851 +1
Cl -3.51556158 +1 -0.01824836 +1 -4.36423006 +1
Cl -5.13356838 +1 -2.97923084 +1 -4.36859071 +1
Cl -5.13047601 +1 -0.95577223 +1 -6.97310264 +1
Cl 1.66017403 +1 -0.94970157 +1 -6.96254179 +1
Cl 1.65957227 +1 -2.97206710 +1 -4.36469987 +1
Ir -0.01740921 +1 5.97732760 +1 0.01465600 +1
Ir -3.45597680 +1 5.97003100 +1 0.01126581 +1
Ir -5.18113583 +1 2.99168948 +1 0.01597633 +1
Ir 1.70980020 +1 8.94316314 +1 0.01401260 +1
Cl -1.73889569 +1 6.91373768 +1 -1.28934116 +1
Cl -1.73544757 +1 5.04699068 +1 1.32201001 +1
Cl -6.89936384 +1 3.92599134 +1 -1.28686931 +1
Cl -6.90103255 +1 8.00348452 +1 1.31617815 +1
Cl 0.03578859 +1 7.93257007 +1 1.31853035 +1
Cl 0.03981605 +1 4.01988898 +1 -1.28519864 +1
Cl -3.51274213 +1 4.01306645 +1 -1.29090630 +1
Cl -3.51388933 +1 7.92241670 +1 1.31833102 +1
Cl -5.12690622 +1 4.95043177 +1 1.31567337 +1
Cl -5.12855677 +1 6.98374251 +1 -1.29636603 +1
Cl 1.65635176 +1 6.98965170 +1 -1.29187397 +1
Cl 1.65328781 +1 4.95727961 +1 1.32175136 +1
Ir -0.01543871 +1 3.98639663 +1 -5.66513806 +1
Ir -3.45825839 +1 3.97998547 +1 -5.66943368 +1
Ir -5.18320212 +1 1.00096421 +1 -5.67091403 +1
Ir 1.71107036 +1 6.95306468 +1 -5.66791816 +1
Cl -1.73717377 +1 4.92351469 +1 -6.96500860 +1
Cl -1.73700894 +1 3.05757801 +1 -4.36080592 +1
Cl -6.90062166 +1 1.94195320 +1 -6.97010127 +1
Cl -6.90165673 +1 6.01145220 +1 -4.36464684 +1
Cl 0.03992185 +1 5.94137415 +1 -4.36140745 +1
Cl 0.04061054 +1 2.03082734 +1 -6.96698088 +1
Cl -3.51423132 +1 2.02452510 +1 -6.97414558 +1
Cl -3.51861914 +1 5.93189209 +1 -4.36065105 +1
Cl -5.13441380 +1 2.96103349 +1 -4.37237498 +1
Cl -5.13396197 +1 4.99016533 +1 -6.97336351 +1
Cl 1.66192970 +1 4.99585166 +1 -6.96806784 +1
Cl 1.65905008 +1 2.96748406 +1 -4.36497460 +1
Tv 0.00093115 +1 -4.05436852 +1 -11.49469302 +1
Tv 10.32710171 +1 0.01110921 +1 0.00729425 +1
Tv 0.00032840 +1 11.87873865 +1 0.00289653 +1