SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 18:09:16 2021
No. of days remaining = 365
Empirical Formula: Rh16 Cl48 = 64 atoms
UHF MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) trichloride (RhCl3) (ICSD 25764)
h=-71.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -461.65904 KCAL/MOL = -1931.58143 KJ/MOL
H.o.F. per unit cell = -28.85369 KCAL, for 16 unit cells, unit cell = Rh1 Cl3
TOTAL ENERGY = -19260.52223 EV
ELECTRONIC ENERGY = -64693991.17542 EV
CORE-CORE REPULSION = 64674730.65318 EV
VOLUME OF UNIT CELL = 286.205 CUBIC ANGSTROMS
DENSITY = 4.857 GRAMS/CC
A = 5.782 ANGSTROMS
B = 9.516 ANGSTROMS
C = 5.471 ANGSTROMS
ALPHA = 89.975 DEGREES
BETA = 108.038 DEGREES
GAMMA = 90.472 DEGREES
VOLUME OF CLUSTER = 1144.81900 ANGSTROMS**3 = 689.426 CM**3/MOLE
GRADIENT NORM = 19.14189 = 2.39274 PER ATOM
(SZ) = 0.000000
(S**2) = 0.000010
NO. OF ALPHA ELECTRONS = 240
NO. OF BETA ELECTRONS = 240
IONIZATION POTENTIAL = 9.880233 EV
ALPHA SOMO LUMO (EV) = -9.880 -3.372
BETA SOMO LUMO (EV) = -9.880 -3.372
MOLECULAR WEIGHT = 3348.2320
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.78 GPa
Tv( 66) Pressure: 0.57 GPa
Tv( 67) Pressure: 0.66 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 59 MINUTES AND 1.781 SECONDS
COMPUTATION TIME = 58 MINUTES AND 4.761 SECONDS
FINAL GEOMETRY OBTAINED
UHF MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) trichloride (RhCl3) (ICSD 25764)
h=-71.5 hr=crc
Rh -0.10099852 +1 0.25875182 +1 -0.10350798 +1
Rh -3.26347401 +1 0.26978593 +1 -0.10125670 +1
Rh -4.87365049 +1 -2.45845330 +1 -0.09811640 +1
Rh 1.50419489 +1 2.98690700 +1 -0.10997995 +1
Cl -1.68151690 +1 1.07992016 +1 -1.30235152 +1
Cl -1.68310738 +1 -0.55285427 +1 1.09855506 +1
Cl 3.08254504 +1 3.79378034 +1 -1.32285881 +1
Cl 3.09290942 +1 2.17033531 +1 1.08889591 +1
Cl 0.00152999 +1 2.03471299 +1 1.10356515 +1
Cl -0.02280847 +1 -1.51537198 +1 -1.31156726 +1
Cl -3.37141919 +1 -1.50149487 +1 -1.30910649 +1
Cl -3.33727787 +1 2.04820796 +1 1.10311409 +1
Cl -4.77433287 +1 -0.68326924 +1 1.10529621 +1
Cl -4.76248443 +1 1.23392315 +1 -1.30250194 +1
Cl 1.40479447 +1 1.21066909 +1 -1.31149499 +1
Cl 1.40368016 +1 -0.70918093 +1 1.09496914 +1
Rh -0.08773205 +1 -1.70634796 +1 -5.62762185 +1
Rh -3.25162999 +1 -1.69593215 +1 -5.62658741 +1
Rh -4.86290093 +1 -4.42537464 +1 -5.62034064 +1
Rh 1.51694491 +1 1.02100905 +1 -5.63338379 +1
Cl -1.66844051 +1 -0.88568230 +1 -6.82767587 +1
Cl -1.67196701 +1 -2.51915060 +1 -4.42641407 +1
Cl 3.09254219 +1 1.82496283 +1 -6.84627032 +1
Cl 3.10536553 +1 0.20334834 +1 -4.43325190 +1
Cl 0.01282885 +1 0.07100475 +1 -4.42136519 +1
Cl -0.01006208 +1 -3.48002144 +1 -6.83351348 +1
Cl -3.36086669 +1 -3.46841350 +1 -6.83345109 +1
Cl -3.32529898 +1 0.08218871 +1 -4.42377957 +1
Cl -4.76293519 +1 -2.64844163 +1 -4.41914971 +1
Cl -4.75307573 +1 -0.73227866 +1 -6.82703972 +1
Cl 1.41805633 +1 -0.75495669 +1 -6.83380387 +1
Cl 1.41488763 +1 -2.67158440 +1 -4.42613248 +1
Rh -0.08296732 +1 5.72893319 +1 -0.10636389 +1
Rh -3.24996036 +1 5.74129427 +1 -0.10225533 +1
Rh -4.84757612 +1 3.00765585 +1 -0.09452952 +1
Rh 1.52085378 +1 8.46195498 +1 -0.10876130 +1
Cl -1.66440360 +1 6.54978100 +1 -1.30587511 +1
Cl -1.66719615 +1 4.91903388 +1 1.09364553 +1
Cl 3.09099882 +1 9.27874612 +1 -1.31652850 +1
Cl 3.10577727 +1 7.64402566 +1 1.08647250 +1
Cl 0.01907054 +1 7.49497561 +1 1.10210693 +1
Cl 0.00077776 +1 3.94456065 +1 -1.31160123 +1
Cl -3.34679707 +1 3.96714928 +1 -1.30790734 +1
Cl -3.32997391 +1 7.51611502 +1 1.10190968 +1
Cl -4.75224356 +1 4.78418641 +1 1.10644407 +1
Cl -4.75758676 +1 6.70798322 +1 -1.30179128 +1
Cl 1.42048846 +1 6.68678791 +1 -1.31648139 +1
Cl 1.42431510 +1 4.76395645 +1 1.09108831 +1
Rh -0.07208151 +1 3.76367382 +1 -5.63265014 +1
Rh -3.24015691 +1 3.77471633 +1 -5.62940462 +1
Rh -4.83657010 +1 1.04132119 +1 -5.61971093 +1
Rh 1.53269107 +1 6.49581440 +1 -5.63124988 +1
Cl -1.65527150 +1 4.58364668 +1 -6.83047620 +1
Cl -1.65517520 +1 2.95205954 +1 -4.43412010 +1
Cl 3.10406883 +1 7.30971995 +1 -6.83917810 +1
Cl 3.11515047 +1 5.67859455 +1 -4.43384284 +1
Cl 0.02617314 +1 5.53026602 +1 -4.42374692 +1
Cl 0.01525286 +1 1.98016009 +1 -6.83547210 +1
Cl -3.33737088 +1 2.00397533 +1 -6.83631744 +1
Cl -3.31968089 +1 5.55065880 +1 -4.42022494 +1
Cl -4.74249714 +1 2.81842770 +1 -4.41907032 +1
Cl -4.75017404 +1 4.74160477 +1 -6.82180100 +1
Cl 1.43595889 +1 4.72156847 +1 -6.83821572 +1
Cl 1.43536046 +1 2.80112965 +1 -4.43253370 +1
Tv -0.13978788 +1 -3.57692452 +1 -10.99514459 +1
Tv 9.51566885 +1 -0.02851835 +1 -0.02929006 +1
Tv 0.03765134 +1 10.94251674 +1 0.00314668 +1