SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:52:39 2021
No. of days remaining = 364
Empirical Formula: C24 H72 N12 Rh2 Br6 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris((+-)-2,3-Butanediamine)-rhodium(iii) tribromide (CIFPOW)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -318.55878 KCAL/MOL = -1332.84995 KJ/MOL
H.o.F. per unit cell = -159.27939 KCAL, for 2 unit cells, unit cell = C12 H36 N6 Rh1 Br3
TOTAL ENERGY = -8304.00047 EV
ELECTRONIC ENERGY = -23338131.24747 EV
CORE-CORE REPULSION = 23329827.24700 EV
VOLUME OF UNIT CELL = 1074.429 CUBIC ANGSTROMS
DENSITY = 1.876 GRAMS/CC
A = 8.087 ANGSTROMS
B = 12.354 ANGSTROMS
C = 12.403 ANGSTROMS
ALPHA = 119.874 DEGREES
BETA = 89.582 DEGREES
GAMMA = 89.888 DEGREES
GRADIENT NORM = 8.60456 = 0.79891 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 9.825192 EV
HOMO LUMO ENERGIES (EV) = -9.825 -1.418
MOLECULAR WEIGHT = 1214.1482
Pressure required to constrain translation vectors
Tv( 117) Pressure: 0.02 GPa
Tv( 118) Pressure: 0.37 GPa
Tv( 119) Pressure: 0.29 GPa
SCF CALCULATIONS = 34
WALL-CLOCK TIME = 9 MINUTES AND 58.371 SECONDS
COMPUTATION TIME = 9 MINUTES AND 46.017 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris((+-)-2,3-Butanediamine)-rhodium(iii) tribromide (CIFPOW)
Rh -0.00778253 +1 -0.00375483 +1 0.01402769 +1
N -2.73828135 +1 -3.46944206 +1 6.44151879 +1
C -1.97768824 +1 -2.17648149 +1 6.48256555 +1
C -0.56241229 +1 -2.40594890 +1 7.01208806 +1
H -2.40601820 +1 -4.04087243 +1 5.64622978 +1
H -2.56252565 +1 -4.02638035 +1 7.29090911 +1
H -1.92936654 +1 -1.77179917 +1 5.43316836 +1
H -0.07246947 +1 -3.23305866 +1 6.47830713 +1
H -0.56125205 +1 -2.67442419 +1 8.07806437 +1
H 0.06852661 +1 -1.52013143 +1 6.88625159 +1
N -4.30606155 +1 -2.68743554 +1 4.16191614 +1
N -5.18095379 +1 -4.87356422 +1 5.83420326 +1
N -4.11702205 +1 -0.97848124 +1 6.76323455 +1
N -5.32778634 +1 -3.18792955 +1 8.14375091 +1
N -6.58758871 +1 -2.09684563 +1 5.79131590 +1
C -2.77088562 +1 -1.19361621 +1 7.39080382 +1
C -5.65965107 +1 -2.50079730 +1 3.54223436 +1
H -3.86123594 +1 -3.53692775 +1 3.77481843 +1
H -3.68214295 +1 -1.90158876 +1 3.92176992 +1
C -5.30523553 +1 -5.46813261 +1 7.20688299 +1
H -4.43189609 +1 -5.35858787 +1 5.31360255 +1
H -6.04755376 +1 -5.01676302 +1 5.29438057 +1
H -4.76386588 +1 -0.57970518 +1 7.46573347 +1
H -4.06291549 +1 -0.28430781 +1 6.00298088 +1
C -6.11047954 +1 -4.46639469 +1 8.08306710 +1
H -5.94173610 +1 -2.42398119 +1 8.47418582 +1
H -4.56202409 +1 -3.25945291 +1 8.83078294 +1
C -6.44324811 +1 -1.48889457 +1 4.42713123 +1
H -6.84704090 +1 -1.36134991 +1 6.47156201 +1
H -7.35513104 +1 -2.78491288 +1 5.80751551 +1
C -2.03537452 +1 0.13685665 +1 7.54586147 +1
H -2.93385396 +1 -1.65881769 +1 8.40293039 +1
C -5.52488759 +1 -1.99743631 +1 2.10544389 +1
H -6.18253825 +1 -3.49745983 +1 3.54901341 +1
C -5.99893060 +1 -6.82820691 +1 7.14058178 +1
H -4.26679938 +1 -5.58939444 +1 7.62356834 +1
C -6.34315080 +1 -5.01674646 +1 9.48983549 +1
H -7.09935577 +1 -4.24187845 +1 7.59428647 +1
C -7.81696234 +1 -1.17628864 +1 3.83554237 +1
H -5.84902320 +1 -0.53884763 +1 4.53507780 +1
H -2.67290309 +1 0.88273817 +1 8.04198360 +1
H -1.74916264 +1 0.56186862 +1 6.57281858 +1
H -1.12676531 +1 0.03314224 +1 8.14752305 +1
H -4.83851880 +1 -2.63462580 +1 1.52924940 +1
H -5.11527158 +1 -0.97808313 +1 2.06417947 +1
H -6.48563834 +1 -1.99660009 +1 1.58076743 +1
H -5.52627606 +1 -7.47488828 +1 6.38780414 +1
H -7.05722803 +1 -6.73566749 +1 6.85659194 +1
H -5.95364663 +1 -7.35664583 +1 8.09842302 +1
H -6.76418301 +1 -4.24367555 +1 10.14881476 +1
H -5.40784907 +1 -5.35558687 +1 9.95792365 +1
H -7.04255303 +1 -5.85893365 +1 9.48870089 +1
H -8.42727071 +1 -0.59814738 +1 4.54429067 +1
H -8.38190274 +1 -2.09126387 +1 3.60600482 +1
H -7.74160979 +1 -0.58773919 +1 2.91544787 +1
Rh -4.70927632 +1 -2.88234856 +1 6.18757063 +1
N -0.60785488 +1 -1.90628293 +1 -0.56140659 +1
C -1.95501692 +1 -1.69096642 +1 -1.18698042 +1
C -2.69351675 +1 -3.02052985 +1 -1.33743613 +1
H 0.03688932 +1 -2.30672044 +1 -1.26467209 +1
H -0.66168377 +1 -2.60028930 +1 0.19907601 +1
H -1.79319562 +1 -1.22961938 +1 -2.20098007 +1
H -2.05687111 +1 -3.77086643 +1 -1.82803183 +1
H -2.98363345 +1 -3.44102992 +1 -0.36374044 +1
H -3.60003895 +1 -2.91746718 +1 -1.94234464 +1
N 0.61203582 +1 0.30371154 +1 -1.94327143 +1
N 1.87006384 +1 -0.79335096 +1 0.41199591 +1
N -1.97731615 +1 0.58733593 +1 -0.24328257 +1
N -0.41183341 +1 -0.20203322 +1 2.03961611 +1
N 0.46817265 +1 1.98673726 +1 0.36893934 +1
C -2.74326076 +1 -0.70269810 +1 -0.28060984 +1
C 1.39656541 +1 1.58129973 +1 -1.88006551 +1
H 1.22493125 +1 -0.46020059 +1 -2.27527015 +1
H -0.15256986 +1 0.37752164 +1 -2.63139180 +1
C 1.72433341 +1 -1.40349892 +1 1.77501587 +1
H 2.12946627 +1 -1.52826759 +1 -0.26886754 +1
H 2.63894606 +1 -0.10664880 +1 0.39762452 +1
H -2.30906899 +1 1.16288847 +1 0.54939171 +1
H -2.15105858 +1 1.14147881 +1 -1.09489631 +1
C 0.94063226 +1 -0.39261417 +1 2.66101883 +1
H -0.85608390 +1 0.64674131 +1 2.42916756 +1
H -1.03702744 +1 -0.98765622 +1 2.27724274 +1
C 0.59094310 +1 2.58235988 +1 -1.00351888 +1
H -0.27979193 +1 2.47254227 +1 0.89079327 +1
H 1.33562980 +1 2.12909955 +1 0.90781511 +1
C -4.15734751 +1 -0.46698627 +1 -0.81029136 +1
H -2.79263021 +1 -1.10447866 +1 0.76967318 +1
C 1.63308785 +1 2.13240171 +1 -3.28593222 +1
H 2.38416814 +1 1.35502702 +1 -1.38960732 +1
C 3.09736287 +1 -1.71891366 +1 2.36743436 +1
H 1.12948215 +1 -2.35284669 +1 1.66509228 +1
C 0.80179000 +1 -0.89934233 +1 4.09637297 +1
H 1.46525651 +1 0.60312259 +1 2.65767542 +1
C 1.28162880 +1 3.94399014 +1 -0.93542708 +1
H -0.44770935 +1 2.70295952 +1 -1.41995404 +1
H -4.64460545 +1 0.36014547 +1 -0.27388334 +1
H -4.15645998 +1 -0.19521564 +1 -1.87553791 +1
H -4.79107071 +1 -1.35108229 +1 -0.68756057 +1
H 2.05010031 +1 1.35780587 +1 -3.94570235 +1
H 0.69994439 +1 2.47658385 +1 -3.75425244 +1
H 2.33718983 +1 2.97072751 +1 -3.28315830 +1
H 3.70905425 +1 -2.29291821 +1 1.65646053 +1
H 3.66190365 +1 -0.80523846 +1 2.60302360 +1
H 3.02047836 +1 -2.31280840 +1 3.28393457 +1
H 0.10837140 +1 -0.26729889 +1 4.67004699 +1
H 0.39806231 +1 -1.92115398 +1 4.13401417 +1
H 1.75981716 +1 -0.89500298 +1 4.62601603 +1
H 0.80323789 +1 4.59013197 +1 -0.18550463 +1
H 2.33856250 +1 3.85387026 +1 -0.64580225 +1
H 1.23970386 +1 4.47145066 +1 -1.89396681 +1
Br 3.89012155 +1 1.98021559 +1 1.25898463 +1
Br 7.40363216 +1 2.28608801 +1 4.02233432 +1
Br -1.71501240 +1 -3.45372947 +1 2.42486269 +1
Br 0.13769906 +1 3.70313612 +1 3.05076477 +1
Br -3.01141937 +1 0.57115306 +1 3.76892203 +1
Br -3.36384938 +1 3.41804702 +1 0.27078419 +1
Tv 4.12336490 +1 -5.14785860 +1 -4.67952985 +1
Tv -9.63914435 +1 -0.76933222 +1 -7.68885460 +1
Tv 8.74560059 +1 8.58732843 +1 -1.89711778 +1