SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:03:27 2021
No. of days remaining = 364
Empirical Formula: C8 H44 N8 O2 Rh2 Br14 = 78 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,2-Diammonioethane) hexabromo-rhodium(iii) bromide monohydrate (ZOKHEM)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -534.28539 KCAL/MOL = -2235.45007 KJ/MOL
H.o.F. per unit cell = -267.14269 KCAL, for 2 unit cells, unit cell = C4 H22 N4 O1 Rh1 Br7
TOTAL ENERGY = -7590.31268 EV
ELECTRONIC ENERGY = -20479094.19016 EV
CORE-CORE REPULSION = 20471503.87748 EV
VOLUME OF UNIT CELL = 866.544 CUBIC ANGSTROMS
DENSITY = 3.083 GRAMS/CC
A = 8.378 ANGSTROMS
B = 9.987 ANGSTROMS
C = 10.364 ANGSTROMS
ALPHA = 90.260 DEGREES
BETA = 87.889 DEGREES
GAMMA = 89.978 DEGREES
GRADIENT NORM = 8.71660 = 0.98696 PER ATOM
NO. OF FILLED LEVELS = 122
IONIZATION POTENTIAL = 9.809966 EV
HOMO LUMO ENERGIES (EV) = -9.810 -2.751
MOLECULAR WEIGHT = 1608.9550
Pressure required to constrain translation vectors
Tv( 79) Pressure: 0.23 GPa
Tv( 80) Pressure: 0.04 GPa
Tv( 81) Pressure: 0.25 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 8 MINUTES AND 15.031 SECONDS
COMPUTATION TIME = 8 MINUTES AND 4.901 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(1,2-Diammonioethane) hexabromo-rhodium(iii) bromide monohydrate (ZOKHEM)
Rh 0.13466571 +1 -0.25655384 +1 0.23525790 +1
Br -7.01698806 +1 -6.24315238 +1 0.21637762 +1
Br -7.68681742 +1 -2.92551863 +1 0.03575693 +1
Br -4.82114511 +1 -2.46130722 +1 -1.96855974 +1
Br -4.59009980 +1 -3.89899127 +1 1.09555808 +1
Br -4.26712423 +1 -5.86268067 +1 -1.79083601 +1
Br -7.31885034 +1 -4.68246383 +1 -2.88009963 +1
Rh -5.96514664 +1 -4.33450702 +1 -0.88666427 +1
Br 1.15668641 +1 1.65782107 +1 -0.88999041 +1
Br 1.91642206 +1 -1.63189196 +1 -0.61831056 +1
Br -0.90582014 +1 -2.12132128 +1 1.42704913 +1
Br 1.46172582 +1 0.15959576 +1 2.25132892 +1
Br -1.65385837 +1 1.22362689 +1 1.04953754 +1
Br -1.18415726 +1 -0.75123771 +1 -1.75239814 +1
Br -4.85980026 +1 1.30533201 +1 -2.86576879 +1
Br -6.20083174 +1 0.25814254 +1 4.40364404 +1
N -4.32517420 +1 -0.37280864 +1 0.44374904 +1
C -5.72319440 +1 0.17137297 +1 0.58672923 +1
H -3.79899979 +1 0.14365252 +1 -0.27915698 +1
H -4.35767201 +1 -1.37343318 +1 0.15977914 +1
H -3.82318927 +1 -0.34896376 +1 1.36319720 +1
H -6.27366407 +1 -0.45207343 +1 1.33419386 +1
H -6.26114076 +1 0.05713186 +1 -0.38754883 +1
C -5.66879881 +1 1.64181552 +1 1.02426388 +1
N -7.07734446 +1 2.15470350 +1 1.20235587 +1
H -7.58828579 +1 1.57915789 +1 1.88871874 +1
H -7.07300663 +1 3.13338803 +1 1.55125781 +1
H -7.57079307 +1 2.17023871 +1 0.27812535 +1
H -5.14881958 +1 2.27976470 +1 0.26914693 +1
H -5.10725603 +1 1.75966072 +1 1.98433216 +1
N -3.81341992 +1 2.83899002 +1 5.51232812 +1
C -3.03021098 +1 2.10026133 +1 4.45617203 +1
H -4.56347060 +1 2.24244160 +1 5.89698019 +1
H -4.26114493 +1 3.68414270 +1 5.10083288 +1
H -3.18093308 +1 3.18517084 +1 6.27132544 +1
H -2.28448042 +1 2.80161761 +1 4.00735806 +1
H -3.72337793 +1 1.79765751 +1 3.63186263 +1
C -2.34199366 +1 0.87879452 +1 5.08259229 +1
N -1.53083603 +1 0.17100721 +1 4.02398029 +1
H -0.83411095 +1 0.81220559 +1 3.61464935 +1
H -1.01180719 +1 -0.63168175 +1 4.43179550 +1
H -2.16534982 +1 -0.22136028 +1 3.28959603 +1
H -3.08427555 +1 0.16019077 +1 5.50665920 +1
H -1.67025762 +1 1.17853047 +1 5.92568885 +1
N 1.19398037 +1 3.26188578 +1 2.17124567 +1
C 0.54638348 +1 4.49832561 +1 1.59157140 +1
H 1.81948135 +1 3.48922253 +1 2.96472142 +1
H 1.76366394 +1 2.77970537 +1 1.44329407 +1
H 0.47443155 +1 2.60469316 +1 2.52099709 +1
H -0.17599988 +1 4.17646651 +1 0.80127651 +1
H 1.32988355 +1 5.10775228 +1 1.07473329 +1
C -0.15268063 +1 5.30460330 +1 2.69618488 +1
N -0.78630539 +1 6.55061116 +1 2.11930469 +1
H -1.35151837 +1 6.34010972 +1 1.27746150 +1
H -1.42090095 +1 6.98787705 +1 2.82068156 +1
H -0.06138134 +1 7.23631087 +1 1.84585112 +1
H 0.56848734 +1 5.61351630 +1 3.49339715 +1
H -0.94196240 +1 4.69805981 +1 3.20723677 +1
N -3.22672319 +1 5.75695622 +1 -1.50565822 +1
C -3.25420432 +1 4.30284285 +1 -1.91790787 +1
H -2.72720825 +1 5.89648470 +1 -0.61112732 +1
H -4.19999992 +1 6.11406310 +1 -1.38931776 +1
H -2.74743293 +1 6.32824546 +1 -2.22295306 +1
H -3.72397980 +1 4.23295163 +1 -2.92987353 +1
H -3.92582851 +1 3.74063694 +1 -1.22160702 +1
C -1.83161298 +1 3.72388546 +1 -1.91346430 +1
N -1.84424464 +1 2.27985134 +1 -2.36331243 +1
H -2.40336743 +1 2.14748416 +1 -3.22395560 +1
H -0.87446569 +1 1.95954621 +1 -2.56587743 +1
H -2.25575550 +1 1.67569603 +1 -1.62985627 +1
H -1.37411737 +1 3.76930832 +1 -0.89423576 +1
H -1.15513949 +1 4.30629365 +1 -2.58803112 +1
O -7.55736808 +1 2.77938749 +1 -1.40903938 +1
H -7.93279390 +1 3.67356467 +1 -1.43175320 +1
H -6.73148465 +1 2.84885351 +1 -1.90742858 +1
O -3.56885591 +1 -1.26126984 +1 2.88276454 +1
H -3.25794136 +1 -2.17553900 +1 2.78149639 +1
H -4.33242230 +1 -1.32822191 +1 3.47053899 +1
Tv 5.23985781 +1 -6.16349917 +1 -2.17929574 +1
Tv 5.44884357 +1 1.73196744 +1 8.18807482 +1
Tv 5.99267832 +1 6.49138537 +1 -5.41825362 +1