SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 01:37:17 2021
No. of days remaining = 363
Empirical Formula: C12 H30 N8 O10 Br2 = 62 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
L-Argininium bromate (JAXFOE)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -307.71623 KCAL/MOL = -1287.48470 KJ/MOL
H.o.F. per unit cell = -153.85811 KCAL, for 2 unit cells, unit cell = C6 H15 N4 O5 Br1
TOTAL ENERGY = -6757.96971 EV
ELECTRONIC ENERGY = -25474501.73661 EV
CORE-CORE REPULSION = 25467743.76690 EV
VOLUME OF UNIT CELL = 501.235 CUBIC ANGSTROMS
DENSITY = 2.008 GRAMS/CC
A = 8.891 ANGSTROMS
B = 8.576 ANGSTROMS
C = 8.011 ANGSTROMS
ALPHA = 109.990 DEGREES
BETA = 97.963 DEGREES
GAMMA = 113.070 DEGREES
GRADIENT NORM = 16.50090 = 2.09562 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 9.166244 EV
HOMO LUMO ENERGIES (EV) = -9.166 0.288
MOLECULAR WEIGHT = 606.2246
Pressure required to constrain translation vectors
Tv( 63) Pressure: 0.41 GPa
Tv( 64) Pressure: -0.64 GPa
Tv( 65) Pressure: -0.50 GPa
SCF CALCULATIONS = 17
WALL-CLOCK TIME = 2 MINUTES AND 48.009 SECONDS
COMPUTATION TIME = 2 MINUTES AND 46.818 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
L-Argininium bromate (JAXFOE)
Br -0.18308030 +1 0.06474103 +1 0.16364645 +1
O 1.54092736 +1 0.27562577 +1 0.13441499 +1
O -0.67576108 +1 1.71364714 +1 0.12455987 +1
O -0.47711502 +1 -0.35197309 +1 -1.49691929 +1
Br -3.56780919 +1 -0.53312630 +1 -0.09407995 +1
O -5.02188441 +1 -0.11702187 +1 0.72811485 +1
O -2.33557975 +1 -0.30897557 +1 1.09135453 +1
O -3.78135193 +1 -2.25455575 +1 -0.06533813 +1
O -0.69948902 +1 -1.22440473 +1 6.21183878 +1
O -0.92605295 +1 0.78262117 +1 7.08097694 +1
N 1.54982845 +1 -0.66693286 +1 4.83020843 +1
H 1.74022126 +1 -1.51890937 +1 5.45793482 +1
H 2.46696053 +1 -0.32091704 +1 4.45634875 +1
H 0.95056517 +1 -0.96598504 +1 4.02414968 +1
N -2.98224110 +1 1.71893451 +1 3.10607415 +1
H -2.82287738 +1 0.94633329 +1 2.43454212 +1
N -4.36623335 +1 3.43395463 +1 4.01479439 +1
H -5.21848814 +1 4.00330447 +1 3.93307176 +1
H -3.58715589 +1 3.80481054 +1 4.57445207 +1
N -5.20836306 +1 1.97218719 +1 2.37457089 +1
H -6.08151984 +1 2.50836806 +1 2.34050067 +1
H -5.11628091 +1 1.17218591 +1 1.71703271 +1
C -0.32688046 +1 -0.03326543 +1 6.36744405 +1
C 0.90123139 +1 0.44884566 +1 5.59683121 +1
H 1.65806362 +1 0.81719153 +1 6.35402818 +1
C 0.50866996 +1 1.57832565 +1 4.64419498 +1
H 1.40584350 +1 1.88723378 +1 4.06135700 +1
H 0.26443280 +1 2.49077441 +1 5.23959514 +1
C -0.64545326 +1 1.22383657 +1 3.69982012 +1
H -0.36165345 +1 1.45706157 +1 2.65645817 +1
H -0.85839193 +1 0.13372075 +1 3.70625878 +1
C -1.90747027 +1 2.01377248 +1 4.07096629 +1
H -2.23766220 +1 1.76069155 +1 5.10457275 +1
H -1.67705639 +1 3.11221582 +1 4.06210929 +1
C -4.17728905 +1 2.37938615 +1 3.15917598 +1
O -1.83533100 +1 6.62026243 +1 -1.32732530 +1
O -1.07933734 +1 7.94850362 +1 0.24208948 +1
N -4.12551512 +1 5.95645370 +1 -0.02934276 +1
H -4.93661523 +1 5.76307586 +1 0.63072925 +1
H -3.74995412 +1 5.04592831 +1 -0.34226101 +1
H -4.47615341 +1 6.48275671 +1 -0.89072021 +1
N 0.49624054 +1 3.63885905 +1 1.51519355 +1
H 0.01628435 +1 2.90389523 +1 0.90293378 +1
N 2.26155558 +1 4.09834921 +1 3.05849159 +1
H 3.27152609 +1 4.03664887 +1 3.23657120 +1
H 1.80118566 +1 4.95786052 +1 3.39028258 +1
N 2.50076794 +1 2.42473094 +1 1.40956811 +1
H 3.44789159 +1 2.26433332 +1 1.75595431 +1
H 2.06575665 +1 1.64430155 +1 0.85304316 +1
C -1.90647226 +1 7.11121676 +1 -0.19274614 +1
C -3.07501936 +1 6.73174217 +1 0.72302534 +1
H -3.55492504 +1 7.68359391 +1 1.09378214 +1
C -2.54202047 +1 5.89540388 +1 1.89336334 +1
H -3.39478934 +1 5.56512304 +1 2.52343294 +1
H -1.92534396 +1 6.57098253 +1 2.52469500 +1
C -1.72090515 +1 4.68312591 +1 1.43474266 +1
H -2.25970323 +1 3.73329395 +1 1.63988476 +1
H -1.59478251 +1 4.66942037 +1 0.33059422 +1
C -0.34510722 +1 4.68817278 +1 2.11260157 +1
H 0.15593038 +1 5.67963899 +1 1.96562162 +1
H -0.44631316 +1 4.53114398 +1 3.21547780 +1
C 1.74224832 +1 3.39430211 +1 2.00047878 +1
Tv -1.48080677 +1 -6.79558893 +1 -5.53790403 +1
Tv 2.83827293 +1 -2.49560704 +1 7.69873254 +1
Tv 5.92517274 +1 3.50213919 +1 -4.10017832 +1