SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:41:31 2021
No. of days remaining = 365
Empirical Formula: Rh16 Br48 = 64 atoms
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) tribromide (RhBr3) (ICSD 28245)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = 101.97284 KCAL/MOL = 426.65435 KJ/MOL
H.o.F. per unit cell = 6.37330 KCAL, for 16 unit cells, unit cell = Rh1 Br3
TOTAL ENERGY = -17122.73622 EV
ELECTRONIC ENERGY = -52761297.71990 EV
CORE-CORE REPULSION = 52744174.98369 EV
VOLUME OF UNIT CELL = 393.846 CUBIC ANGSTROMS
DENSITY = 5.778 GRAMS/CC
A = 6.468 ANGSTROMS
B = 10.504 ANGSTROMS
C = 6.101 ANGSTROMS
ALPHA = 89.810 DEGREES
BETA = 108.149 DEGREES
GAMMA = 90.261 DEGREES
VOLUME OF CLUSTER = 1575.38505 ANGSTROMS**3 = 948.718 CM**3/MOLE
GRADIENT NORM = 13.57398 = 1.69675 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 8.977143 EV
HOMO LUMO ENERGIES (EV) = -8.977 -2.968
MOLECULAR WEIGHT = 5481.8800
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.12 GPa
Tv( 66) Pressure: 0.35 GPa
Tv( 67) Pressure: 0.39 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 38 MINUTES AND 13.496 SECONDS
COMPUTATION TIME = 37 MINUTES AND 35.949 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhodium(iii) tribromide (RhBr3) (ICSD 28245)
Rh -0.02698777 +1 0.10081883 +1 0.04749752 +1
Rh -3.51396123 +1 0.07573776 +1 0.17580343 +1
Rh -5.26994898 +1 -2.97692417 +1 0.05656617 +1
Rh 1.72801981 +1 3.14953068 +1 0.16130618 +1
Br -1.72589558 +1 1.03921018 +1 -1.33178259 +1
Br -1.81527087 +1 -0.86390823 +1 1.55765006 +1
Br 3.52188185 +1 4.09981516 +1 -1.34650703 +1
Br 3.43175070 +1 2.20922033 +1 1.53413934 +1
Br 0.04786309 +1 2.14987050 +1 1.52402545 +1
Br 0.01180959 +1 -1.85775520 +1 -1.30995904 +1
Br -3.59635359 +1 -1.96680658 +1 -1.30402752 +1
Br -3.55215038 +1 2.03748602 +1 1.53160472 +1
Br -5.19086464 +1 -0.92990987 +1 1.53654877 +1
Br -5.23507988 +1 1.15718190 +1 -1.33044444 +1
Br 1.64679043 +1 1.10245927 +1 -1.31700457 +1
Br 1.70383546 +1 -0.98588543 +1 1.54286907 +1
Rh -0.04583171 +1 -1.95520010 +1 -6.14258434 +1
Rh -3.53228256 +1 -1.97855179 +1 -6.01669858 +1
Rh -5.29194208 +1 -5.03157859 +1 -6.13561009 +1
Rh 1.70918219 +1 1.09317799 +1 -6.03196657 +1
Br -1.74379705 +1 -1.02100356 +1 -7.52680011 +1
Br -1.83368647 +1 -2.91462503 +1 -4.63334381 +1
Br 3.50119325 +1 2.03652278 +1 -7.54649881 +1
Br 3.40996542 +1 0.15517221 +1 -4.65358321 +1
Br 0.02549912 +1 0.09700420 +1 -4.67169060 +1
Br -0.00824185 +1 -3.91290591 +1 -7.50062629 +1
Br -3.61637494 +1 -4.02019334 +1 -7.49297879 +1
Br -3.56727793 +1 -0.01321350 +1 -4.66722158 +1
Br -5.20941174 +1 -2.98134377 +1 -4.65412660 +1
Br -5.25710522 +1 -0.90150324 +1 -7.51903372 +1
Br 1.63188804 +1 -0.95812607 +1 -7.50438410 +1
Br 1.68509978 +1 -3.03902250 +1 -4.65059910 +1
Rh -0.02958569 +1 6.19921041 +1 0.02667679 +1
Rh -3.52217432 +1 6.17048259 +1 0.15145891 +1
Rh -5.27711604 +1 3.11334391 +1 0.02989893 +1
Rh 1.71916580 +1 9.25746972 +1 0.14362818 +1
Br -1.73066036 +1 7.14212000 +1 -1.34546597 +1
Br -1.82317405 +1 5.23400387 +1 1.53117911 +1
Br 3.51355002 +1 10.22002387 +1 -1.35532565 +1
Br 3.42284733 +1 8.30626473 +1 1.50872657 +1
Br 0.04743792 +1 8.24668805 +1 1.50923572 +1
Br 0.00218422 +1 4.24090007 +1 -1.33397578 +1
Br -3.59954684 +1 4.11843064 +1 -1.32902706 +1
Br -3.56944503 +1 8.12585480 +1 1.51325052 +1
Br -5.19726774 +1 5.15770014 +1 1.50688234 +1
Br -5.24495642 +1 7.27047848 +1 -1.34741658 +1
Br 1.64260906 +1 7.20972259 +1 -1.33364831 +1
Br 1.69637310 +1 5.10574445 +1 1.52119103 +1
Rh -0.04931300 +1 4.14358080 +1 -6.16718325 +1
Rh -3.54285757 +1 4.11649685 +1 -6.04491644 +1
Rh -5.29909728 +1 1.05732405 +1 -6.16166048 +1
Rh 1.69980924 +1 7.20239263 +1 -6.04975296 +1
Br -1.75034808 +1 5.08285642 +1 -7.54440464 +1
Br -1.84231281 +1 3.18429660 +1 -4.66449921 +1
Br 3.49242185 +1 8.15902056 +1 -7.55553142 +1
Br 3.40154168 +1 6.25383517 +1 -4.67999121 +1
Br 0.02454275 +1 6.19252253 +1 -4.68849584 +1
Br -0.01650348 +1 2.18644371 +1 -7.52816087 +1
Br -3.62151150 +1 2.06398843 +1 -7.51927768 +1
Br -3.58586660 +1 6.07407460 +1 -4.68669167 +1
Br -5.21885313 +1 3.10695933 +1 -4.68767226 +1
Br -5.27087280 +1 5.21374073 +1 -7.53746829 +1
Br 1.62614138 +1 5.15317835 +1 -7.52376615 +1
Br 1.67959240 +1 3.05422447 +1 -4.67679183 +1
Tv -0.04013050 +1 -4.06907741 +1 -12.27945646 +1
Tv 10.50365168 +1 0.05111382 +1 -0.00083825 +1
Tv -0.01895395 +1 12.20114640 +1 -0.03929483 +1