SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 11:13:40 2021
No. of days remaining = 364
Empirical Formula: C8 H24 N2 O4 Mo2 Br6 = 46 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -728.64064 KCAL/MOL = -3048.63245 KJ/MOL
H.o.F. per unit cell = -364.32032 KCAL, for 2 unit cells, unit cell = C4 H12 N1 O2 Mo1 Br3
TOTAL ENERGY = -4621.79282 EV
ELECTRONIC ENERGY = -11144869.34521 EV
CORE-CORE REPULSION = 11140247.55239 EV
VOLUME OF UNIT CELL = 551.110 CUBIC ANGSTROMS
DENSITY = 2.662 GRAMS/CC
A = 12.470 ANGSTROMS
B = 12.163 ANGSTROMS
C = 4.433 ANGSTROMS
ALPHA = 87.292 DEGREES
BETA = 111.145 DEGREES
GAMMA = 117.384 DEGREES
GRADIENT NORM = 37.11885 = 5.47288 PER ATOM
NO. OF FILLED LEVELS = 72
IONIZATION POTENTIAL = 8.799512 EV
HOMO LUMO ENERGIES (EV) = -8.800 -1.901
MOLECULAR WEIGHT = 883.5926
Pressure required to constrain translation vectors
Tv( 47) Pressure: 0.90 GPa
Tv( 48) Pressure: 0.77 GPa
Tv( 49) Pressure: -0.48 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 4 MINUTES AND 10.316 SECONDS
COMPUTATION TIME = 4 MINUTES AND 2.692 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Morpholinium) diaqua-hexabromo-di-molybdenum(ii) (BELWEU)
Mo -0.55109681 +1 -1.28900885 +1 -0.42889256 +1
Br 5.35297582 +1 0.15636741 +1 -0.34461505 +1
Br 0.86751210 +1 0.75323892 +1 0.22164340 +1
Br -2.70477406 +1 -0.01304162 +1 -0.77255580 +1
O 1.96267863 +1 -3.66375300 +1 -0.32728624 +1
Mo -1.07819999 +1 -1.60428422 +1 1.70840920 +1
Br -3.44757969 +1 -2.78030220 +1 1.00490088 +1
Br -0.72574513 +1 -4.29162244 +1 1.43889281 +1
Br 1.44598671 +1 -1.92418144 +1 2.22415767 +1
O -1.97348170 +1 1.05216163 +1 2.03747852 +1
N 3.28683077 +1 2.15781677 +1 3.18407082 +1
C 4.21212127 +1 2.50244377 +1 2.02621770 +1
C 4.78270272 +1 3.90388961 +1 2.24724483 +1
C 3.03427374 +1 4.60718029 +1 3.56780809 +1
C 2.28458228 +1 3.27828242 +1 3.39778147 +1
O 3.69635122 +1 4.81747503 +1 2.29123278 +1
N -0.89856710 +1 6.81553495 +1 -4.08639743 +1
C -1.87413302 +1 6.49429896 +1 -2.97037797 +1
C -2.55741949 +1 5.15359545 +1 -3.24218463 +1
C -0.78696024 +1 4.35571873 +1 -4.50024160 +1
C 0.02799147 +1 5.63700145 +1 -4.28389211 +1
O -1.53871299 +1 4.16458731 +1 -3.28072735 +1
H 2.69505208 +1 -3.18443696 +1 0.07390184 +1
H 1.95411870 +1 -4.49643124 +1 0.14608451 +1
H -1.49816538 +1 1.78165046 +1 1.62042398 +1
H -2.86520575 +1 1.14635838 +1 1.65468053 +1
H 3.83162151 +1 1.97924470 +1 4.06888578 +1
H 2.77730730 +1 1.25440681 +1 2.93382061 +1
H 5.04206764 +1 1.74544144 +1 2.00133938 +1
H 3.62420475 +1 2.39210142 +1 1.09275558 +1
H 5.39516020 +1 3.96659043 +1 3.17693276 +1
H 5.44629559 +1 4.25827088 +1 1.44615281 +1
H 3.76737477 +1 4.63419962 +1 4.39633705 +1
H 2.35250705 +1 5.47333126 +1 3.69218228 +1
H 1.60815218 +1 3.03243615 +1 4.23699841 +1
H 1.61701682 +1 3.33379681 +1 2.50360579 +1
H -0.33803355 +1 7.65544691 +1 -3.80659316 +1
H -1.38846864 +1 7.06299633 +1 -4.99920302 +1
H -1.30477676 +1 6.49074202 +1 -2.01598731 +1
H -2.62721427 +1 7.32168222 +1 -2.93134913 +1
H -3.27642620 +1 4.84401680 +1 -2.46691902 +1
H -3.15538010 +1 5.15022862 +1 -4.18327361 +1
H -0.15014373 +1 3.45092867 +1 -4.57676193 +1
H -1.45610345 +1 4.37933750 +1 -5.37944104 +1
H 0.67123169 +1 5.53995636 +1 -3.37874890 +1
H 0.73761102 +1 5.84208030 +1 -5.10507116 +1
Tv -1.86819811 +1 -12.09806575 +1 2.37873061 +1
Tv 10.90691469 +1 4.62393577 +1 2.75514610 +1
Tv 1.03408245 +1 0.65084432 +1 -4.26150465 +1