SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:31:09 2021
No. of days remaining = 364
Empirical Formula: C8 H32 N4 Re2 Br12 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dimethylammonium hexabromo-rhenium (COJYAB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -76.39675 KCAL/MOL = -319.64400 KJ/MOL
H.o.F. per unit cell = -38.19837 KCAL, for 2 unit cells, unit cell = C4 H16 N2 Re1 Br6
TOTAL ENERGY = -5279.07846 EV
ELECTRONIC ENERGY = -12378419.91281 EV
CORE-CORE REPULSION = 12373140.83435 EV
VOLUME OF UNIT CELL = 796.144 CUBIC ANGSTROMS
DENSITY = 3.161 GRAMS/CC
A = 14.570 ANGSTROMS
B = 7.132 ANGSTROMS
C = 7.677 ANGSTROMS
ALPHA = 92.105 DEGREES
BETA = 88.943 DEGREES
GAMMA = 87.139 DEGREES
GRADIENT NORM = 4.54917 = 0.59734 PER ATOM
NO. OF FILLED LEVELS = 91
IONIZATION POTENTIAL = 6.665069 EV
HOMO LUMO ENERGIES (EV) = -6.665 -4.720
MOLECULAR WEIGHT = 1515.6296
Pressure required to constrain translation vectors
Tv( 59) Pressure: 0.21 GPa
Tv( 60) Pressure: 0.03 GPa
Tv( 61) Pressure: -0.05 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 4 MINUTES AND 41.430 SECONDS
COMPUTATION TIME = 4 MINUTES AND 39.475 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dimethylammonium hexabromo-rhenium (COJYAB)
Re -0.47338220 +1 -0.15672687 +1 -0.55476703 +1
Br 0.69268565 +1 -2.33717264 +1 -0.24697526 +1
Br 0.07869637 +1 2.23284102 +1 -0.33406128 +1
Br 1.20633995 +1 0.04501152 +1 -2.43189216 +1
Br -2.76698413 +1 0.67856847 +1 -0.11616461 +1
Br -0.28746951 +1 -0.17122240 +1 1.93623050 +1
Br -1.80604313 +1 -1.46555847 +1 -2.23325637 +1
Re -1.59634802 +1 -7.95235957 +1 3.51503124 +1
Br -3.52075506 +1 -9.57393508 +1 3.99268761 +1
Br -3.26872316 +1 -7.32988395 +1 1.67278774 +1
Br -3.23243757 +1 -6.23300214 +1 4.72891927 +1
Br -0.15080150 +1 -6.55674900 +1 1.85423218 +1
Br -0.93062774 +1 -9.76290726 +1 1.89811607 +1
Br -0.15899869 +1 -6.98037142 +1 5.17978937 +1
N 3.42864657 +1 -3.43052977 +1 3.12110795 +1
C 2.88826600 +1 -2.02970692 +1 3.11460546 +1
C 2.31830418 +1 -4.40599338 +1 2.87185662 +1
H 4.16498791 +1 -3.53297038 +1 2.38050006 +1
H 3.88365549 +1 -3.64073979 +1 4.04102238 +1
N -1.85833683 +1 2.87313962 +1 2.58310167 +1
C -2.98137074 +1 3.62956221 +1 1.93619357 +1
C -2.00437792 +1 2.89625346 +1 4.07837783 +1
H -1.85859773 +1 1.88785571 +1 2.25702945 +1
H -0.94584306 +1 3.30193277 +1 2.31012461 +1
N 2.48526385 +1 -8.77765993 +1 1.96295388 +1
C 2.49065068 +1 -10.24217669 +1 2.29523985 +1
C 3.03281303 +1 -7.99380384 +1 3.11835332 +1
H 3.07242999 +1 -8.60230662 +1 1.11770103 +1
H 1.51351767 +1 -8.45705360 +1 1.72639569 +1
N -2.24955469 +1 -2.84128472 +1 2.30772205 +1
C -1.48741884 +1 -3.42960505 +1 3.46155007 +1
C -3.40551755 +1 -3.72118276 +1 1.92481095 +1
H -2.58908263 +1 -1.89220069 +1 2.55988396 +1
H -1.61280807 +1 -2.74804543 +1 1.48952890 +1
H 2.52973549 +1 -1.74655791 +1 2.11328558 +1
H 3.67238910 +1 -1.31218641 +1 3.41460162 +1
H 2.05552961 +1 -1.92565691 +1 3.83343921 +1
H 1.71014560 +1 -4.11736163 +1 2.00005694 +1
H 2.74184329 +1 -5.40923349 +1 2.66227191 +1
H 1.65571394 +1 -4.49465291 +1 3.75512272 +1
H -3.00800598 +1 4.67730492 +1 2.29773291 +1
H -2.84321677 +1 3.66776457 +1 0.84025813 +1
H -3.96004646 +1 3.17031373 +1 2.15104084 +1
H -2.10971015 +1 3.93103164 +1 4.45353341 +1
H -1.12785769 +1 2.43375949 +1 4.56044722 +1
H -2.89784155 +1 2.33228563 +1 4.40184965 +1
H 2.03465106 +1 -10.83400368 +1 1.48063408 +1
H 3.51703831 +1 -10.60828730 +1 2.44860177 +1
H 1.90089815 +1 -10.43763698 +1 3.20610477 +1
H 2.99438180 +1 -6.90521964 +1 2.89119750 +1
H 4.08550790 +1 -8.25304630 +1 3.31408173 +1
H 2.44609081 +1 -8.16316042 +1 4.03656313 +1
H -0.53233074 +1 -2.89742398 +1 3.59910816 +1
H -1.25627261 +1 -4.50342489 +1 3.29082939 +1
H -2.07497896 +1 -3.38518109 +1 4.39486505 +1
H -4.12536780 +1 -3.17421261 +1 1.29973040 +1
H -3.04337505 +1 -4.61369426 +1 1.37421907 +1
H -3.94129986 +1 -4.10011732 +1 2.81802268 +1
Tv -4.63530687 +1 12.49119359 +1 -5.89720806 +1
Tv 3.78450066 +1 3.97147910 +1 4.55792909 +1
Tv 5.73525889 +1 -0.11547882 +1 -5.10264599 +1