SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 03:30:38 2021
No. of days remaining = 364
Empirical Formula: H8 O24 Ti4 S4 = 40 atoms
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium oxide sulfate hydrate (TiO(SO4)(H2O))
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1799.64730 KCAL/MOL = -7529.72432 KJ/MOL
H.o.F. per unit cell = -449.91183 KCAL, for 4 unit cells, unit cell = H2 O6 Ti1 S1
TOTAL ENERGY = -8253.60765 EV
ELECTRONIC ENERGY = -22062931.15805 EV
CORE-CORE REPULSION = 22054677.55040 EV
VOLUME OF UNIT CELL = 202.043 CUBIC ANGSTROMS
DENSITY = 2.925 GRAMS/CC
A = 2.204 ANGSTROMS
B = 10.439 ANGSTROMS
C = 8.784 ANGSTROMS
ALPHA = 90.920 DEGREES
BETA = 90.060 DEGREES
GAMMA = 89.993 DEGREES
VOLUME OF CLUSTER = 404.08570 ANGSTROMS**3 = 243.346 CM**3/MOLE
GRADIENT NORM = 67.96236 = 10.74579 PER ATOM
NO. OF FILLED LEVELS = 96
IONIZATION POTENTIAL = 5.945753 EV
HOMO LUMO ENERGIES (EV) = -5.946 1.576
MOLECULAR WEIGHT = 711.8888
Pressure required to constrain translation vectors
Tv( 41) Pressure: -2.55 GPa
Tv( 42) Pressure: 2.24 GPa
Tv( 43) Pressure: 0.54 GPa
SCF CALCULATIONS = 36
WALL-CLOCK TIME = 10 MINUTES AND 59.420 SECONDS
COMPUTATION TIME = 10 MINUTES AND 47.064 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Titanium oxide sulfate hydrate (TiO(SO4)(H2O))
Ti -0.04880973 +1 0.12805816 +1 -0.05084410 +1
Ti 5.34002069 +1 -0.96532715 +1 3.10056679 +1
Ti 0.27369878 +1 -2.81926194 +1 1.88760363 +1
Ti -4.98624713 +1 2.62640479 +1 0.08555604 +1
S 0.35976202 +1 3.04786116 +1 -1.46265880 +1
S 3.46578047 +1 -2.84453579 +1 1.17133044 +1
S -0.04250404 +1 -1.19880992 +1 4.68271465 +1
S -3.25087005 +1 -0.08888103 +1 0.62355843 +1
O -0.33296567 +1 -1.55390981 +1 0.53218954 +1
O -5.74430496 +1 2.36276406 +1 -1.70397340 +1
O 0.62666599 +1 0.36449967 +1 1.75322636 +1
O -5.84270249 +1 4.20003934 +1 -0.05326388 +1
O -0.64897291 +1 3.07190184 +1 -2.53221023 +1
O 3.40883428 +1 -2.15048740 +1 -0.12972809 +1
O 0.94625255 +1 -1.83035219 +1 5.57223887 +1
O -3.18476494 +1 -0.24553261 +1 2.09642279 +1
O -1.98804207 +1 0.46964917 +1 -0.02044398 +1
O -1.49677978 +1 -1.56675370 +1 4.94242387 +1
O 2.23971055 +1 -2.69914946 +1 2.06395677 +1
O 1.79535078 +1 2.84242967 +1 -1.92035454 +1
O 0.03487699 +1 2.05187859 +1 -0.35597345 +1
O 4.67808568 +1 -2.46074897 +1 2.00383240 +1
O 0.28160754 +1 -1.40430044 +1 3.21244316 +1
O -4.42059658 +1 0.76195765 +1 0.16826551 +1
O 0.21738079 +1 0.22013223 +1 -2.08685720 +1
O 3.59454643 +1 -4.35623465 +1 0.82212660 +1
O -0.05076910 +1 -3.89385709 +1 3.61698862 +1
O -3.46020526 +1 -1.51505322 +1 0.05293424 +1
O -3.18213467 +1 2.99141582 +1 -1.17516098 +1
O -1.91175562 +1 -2.84484572 +1 2.27651528 +1
O 3.50097385 +1 -1.23780734 +1 4.36085042 +1
O 2.17612277 +1 0.22639777 +1 -0.40267478 +1
H -2.92390346 +1 3.83582355 +1 -1.64774783 +1
H -2.57481630 +1 -3.43631515 +1 1.81068124 +1
H 3.25164147 +1 -0.77897328 +1 5.20603435 +1
H 2.82881208 +1 -0.51336383 +1 -0.37240673 +1
H -2.57670641 +1 2.35218351 +1 -1.58413424 +1
H -2.49202210 +1 -2.20566807 +1 2.70098126 +1
H 2.82507929 +1 -1.93765642 +1 4.30032742 +1
H 2.74673724 +1 1.00812672 +1 -0.26739154 +1
Tv 0.11760569 +1 4.20732611 +1 1.30778976 +1
Tv 3.96297754 +1 -2.96635457 +1 9.19100404 +1
Tv 8.06780501 +1 0.81426807 +1 -3.37610028 +1