SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 10:49:07 2021
No. of days remaining = 364
Empirical Formula: C8 H32 N4 Ti2 Cl12 = 58 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dimethylammonium) hexachloro-titanate (BARMAJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -719.17458 KCAL/MOL = -3009.02646 KJ/MOL
H.o.F. per unit cell = -359.58729 KCAL, for 2 unit cells, unit cell = C4 H16 N2 Ti1 Cl6
TOTAL ENERGY = -5544.20781 EV
ELECTRONIC ENERGY = -11638269.41623 EV
CORE-CORE REPULSION = 11632725.20842 EV
VOLUME OF UNIT CELL = 676.168 CUBIC ANGSTROMS
DENSITY = 1.733 GRAMS/CC
A = 6.815 ANGSTROMS
B = 7.038 ANGSTROMS
C = 14.097 ANGSTROMS
ALPHA = 89.791 DEGREES
BETA = 90.123 DEGREES
GAMMA = 90.315 DEGREES
GRADIENT NORM = 4.56313 = 0.59917 PER ATOM
NO. OF FILLED LEVELS = 88
IONIZATION POTENTIAL = 10.738466 EV
HOMO LUMO ENERGIES (EV) = -10.738 -1.591
MOLECULAR WEIGHT = 705.6036
Pressure required to constrain translation vectors
Tv( 59) Pressure: -0.02 GPa
Tv( 60) Pressure: -0.06 GPa
Tv( 61) Pressure: 0.16 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 2 MINUTES AND 11.176 SECONDS
COMPUTATION TIME = 2 MINUTES AND 7.784 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(Dimethylammonium) hexachloro-titanate (BARMAJ)
Ti -0.08405116 +1 -0.03287804 +1 -0.04825809 +1
Cl -9.20525459 +1 1.61107079 +1 -0.56757572 +1
Cl -6.05030395 +1 2.47580087 +1 -0.66626071 +1
Cl -7.29801966 +1 0.91771878 +1 -3.26548922 +1
Cl -6.56597562 +1 4.05818905 +1 -3.55215228 +1
Cl -8.47233002 +1 4.75520393 +1 -0.85536212 +1
Cl -9.72218045 +1 3.19555270 +1 -3.44546665 +1
Ti -7.88402634 +1 2.83734110 +1 -2.05640162 +1
Cl 0.27784961 +1 0.65778701 +1 2.15787659 +1
Cl 0.13028573 +1 -2.24759098 +1 0.64909962 +1
Cl 2.20481568 +1 -0.00406624 +1 -0.52735645 +1
Cl -0.43954029 +1 -0.72846151 +1 -2.25115053 +1
Cl -2.37138994 +1 -0.06247550 +1 0.44510950 +1
Cl -0.30873206 +1 2.17818476 +1 -0.75256974 +1
N -3.49952810 +1 7.33558364 +1 -4.43102356 +1
C -4.53224963 +1 6.38094613 +1 -4.95184488 +1
C -3.71069931 +1 8.71749835 +1 -4.97597014 +1
H -3.53982739 +1 7.35928028 +1 -3.39039213 +1
H -5.54707236 +1 6.68631021 +1 -4.63813801 +1
H -4.33623227 +1 5.36646956 +1 -4.55436654 +1
H -2.92700218 +1 9.39601807 +1 -4.59201740 +1
H -4.69573367 +1 9.11814799 +1 -4.67768660 +1
H -4.50869318 +1 6.33141253 +1 -6.05481625 +1
H -3.66934737 +1 8.72330159 +1 -6.07937887 +1
H -2.54762614 +1 6.99770375 +1 -4.68438855 +1
N -2.23081703 +1 2.96957271 +1 2.06229011 +1
C -1.36400796 +1 4.14648161 +1 2.39915710 +1
C -3.34548750 +1 3.35976773 +1 1.13696081 +1
H -2.62714518 +1 2.56508569 +1 2.93587972 +1
H -1.94655995 +1 4.93470646 +1 2.90925811 +1
H -0.54816263 +1 3.82646525 +1 3.07497908 +1
H -3.95759390 +1 2.47207737 +1 0.89256319 +1
H -4.00010451 +1 4.11893096 +1 1.60047875 +1
H -0.91122259 +1 4.58028246 +1 1.48920451 +1
H -2.95514020 +1 3.78360975 +1 0.19500879 +1
H -1.65343956 +1 2.22216559 +1 1.62384867 +1
N -1.93505697 +1 -1.57252506 +1 3.41740570 +1
C -2.77722807 +1 -2.77445893 +1 3.10799801 +1
C -0.80986175 +1 -1.92012599 +1 4.34748822 +1
H -2.52640145 +1 -0.82758567 +1 3.84086518 +1
H -3.21244373 +1 -3.20253947 +1 4.02897331 +1
H -3.60551547 +1 -2.48724447 +1 2.43340949 +1
H -0.20803708 +1 -1.01916339 +1 4.56522906 +1
H -1.19137116 +1 -2.32396667 +1 5.30141543 +1
H -2.18066980 +1 -3.55837750 +1 2.60687781 +1
H -0.14596264 +1 -2.68269298 +1 3.90356748 +1
H -1.54934612 +1 -1.17992439 +1 2.53317823 +1
N -4.01447003 +1 1.82372186 +1 -3.43091746 +1
C -2.98004398 +1 2.80137070 +1 -2.95756580 +1
C -3.75873045 +1 0.44743384 +1 -2.89023323 +1
H -4.01955259 +1 1.79600291 +1 -4.47147383 +1
H -1.97124530 +1 2.50660282 +1 -3.29832611 +1
H -3.20332374 +1 3.80650981 +1 -3.36394788 +1
H -4.54978400 +1 -0.24441361 +1 -3.23331171 +1
H -2.78356256 +1 0.06019663 +1 -3.23420541 +1
H -2.97209146 +1 2.86934179 +1 -1.85473634 +1
H -3.75105404 +1 0.44649865 +1 -1.78620587 +1
H -4.96019012 +1 2.14597500 +1 -3.13766476 +1
Tv 4.27615416 +1 4.98270463 +1 1.82591016 +1
Tv 4.03625998 +1 -1.47428556 +1 -5.57385491 +1
Tv 7.38211675 +1 -9.20410684 +1 7.71536661 +1