SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 13:57:40 2021
No. of days remaining = 364
Empirical Formula: C6 H22 O10 Sn4 Cl12 = 54 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-hydroxo)-diaqua-hexachloro-tin(iv) benzene solvate monohydrate (GIMYEH)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1237.26343 KCAL/MOL = -5176.71019 KJ/MOL
H.o.F. per unit cell = -618.63171 KCAL, for 2 unit cells, unit cell = C3 H11 O5 Sn2 Cl6
TOTAL ENERGY = -7576.08136 EV
ELECTRONIC ENERGY = -18391491.08844 EV
CORE-CORE REPULSION = 18383915.00708 EV
VOLUME OF UNIT CELL = 782.169 CUBIC ANGSTROMS
DENSITY = 2.451 GRAMS/CC
A = 4.837 ANGSTROMS
B = 16.120 ANGSTROMS
C = 11.405 ANGSTROMS
ALPHA = 113.954 DEGREES
BETA = 98.745 DEGREES
GAMMA = 74.526 DEGREES
GRADIENT NORM = 4.94756 = 0.67328 PER ATOM
NO. OF FILLED LEVELS = 103
IONIZATION POTENTIAL = 8.751180 EV
HOMO LUMO ENERGIES (EV) = -8.751 -1.024
MOLECULAR WEIGHT = 1154.4298
Pressure required to constrain translation vectors
Tv( 55) Pressure: -0.00 GPa
Tv( 56) Pressure: 0.09 GPa
Tv( 57) Pressure: 0.04 GPa
SCF CALCULATIONS = 108
WALL-CLOCK TIME = 34 MINUTES AND 14.633 SECONDS
COMPUTATION TIME = 33 MINUTES AND 35.678 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
bis(mu-2-hydroxo)-diaqua-hexachloro-tin(iv) benzene solvate monohydrate (GIMYEH)
Sn -0.54086674 +1 -0.56987413 +1 -0.38389106 +1
Sn 7.93784343 +1 -0.42566724 +1 -0.43958558 +1
Cl 3.95821898 +1 2.80985153 +1 0.02256420 +1
Cl 3.19470977 +1 -0.24673965 +1 -2.06292922 +1
Cl 5.61393099 +1 2.06926206 +1 -2.92144110 +1
Cl 8.82133019 +1 -2.36473187 +1 -1.45660720 +1
Cl 7.26304699 +1 -1.60744050 +1 1.51611615 +1
Cl 9.84245707 +1 0.33848005 +1 0.69595439 +1
O 5.23350328 +1 -3.18344993 +1 -1.17027532 +1
O 9.15340949 +1 3.15786929 +1 -0.25735488 +1
O 6.12858548 +1 -0.71941432 +1 -1.31841420 +1
O 6.73946240 +1 1.17010408 +1 -0.04653366 +1
Sn 4.91519943 +1 0.91568546 +1 -0.96678120 +1
Sn -3.47868256 +1 0.98942145 +1 -0.91519980 +1
Cl 0.29531094 +1 -2.48635284 +1 -1.42065179 +1
Cl 1.18487576 +1 0.56799765 +1 0.72485209 +1
Cl -1.24215191 +1 -1.72777911 +1 1.56646663 +1
Cl -4.44324845 +1 2.89852209 +1 0.04047165 +1
Cl -2.80614302 +1 2.16774759 +1 -2.86736479 +1
Cl -5.24080611 +1 -0.03779941 +1 -2.08624743 +1
O -0.49765485 +1 3.51033238 +1 -0.30243554 +1
O -4.25348682 +1 -2.71411325 +1 -1.37453120 +1
O -1.64289330 +1 1.16510836 +1 -0.09391227 +1
O -2.42016161 +1 -0.76602572 +1 -1.21307684 +1
O 3.75858446 +1 11.65160491 +1 0.98891040 +1
H 3.09444561 +1 10.94787179 +1 0.94999718 +1
H 3.84290946 +1 11.86312326 +1 1.91916231 +1
O 7.03931849 +1 2.78320139 +1 2.07861145 +1
H 7.89107618 +1 3.12111473 +1 2.40673329 +1
H 6.35953790 +1 3.44027449 +1 2.28366527 +1
C 4.50075810 +1 7.37406565 +1 -1.88245601 +1
H 3.73149412 +1 7.48349295 +1 -2.64380078 +1
C 4.52665394 +1 6.23746440 +1 -1.08153202 +1
H 3.78968291 +1 5.44898246 +1 -1.23547827 +1
C 5.45972665 +1 8.37756198 +1 -1.71741230 +1
H 5.40683371 +1 9.29887236 +1 -2.29421439 +1
C 6.43860675 +1 7.10408397 +1 0.09613868 +1
H 7.18490611 +1 7.02164385 +1 0.88208878 +1
C 6.41240703 +1 8.23925033 +1 -0.70433971 +1
H 7.12067900 +1 9.04770566 +1 -0.52523398 +1
C 5.49562470 +1 6.08788901 +1 -0.08395890 +1
H 5.56052804 +1 5.16370335 +1 0.48306034 +1
H 4.26625207 +1 -3.15682921 +1 -1.13657757 +1
H 5.53441591 +1 -3.52561710 +1 -0.31890780 +1
H 8.67355017 +1 3.81791597 +1 -0.77449523 +1
H 9.79238153 +1 2.79508343 +1 -0.87673965 +1
H 5.76436692 +1 -1.65576445 +1 -1.40594253 +1
H 6.94317797 +1 1.87092930 +1 0.62040957 +1
H -0.51857652 +1 3.74366440 +1 -1.24076851 +1
H 0.44518483 +1 3.47363194 +1 -0.06619347 +1
H -4.89318700 +1 -2.47062025 +1 -0.69192821 +1
H -3.90657209 +1 -3.59258608 +1 -1.04536333 +1
H -1.18212828 +1 2.06431874 +1 -0.02807103 +1
H -2.95857340 +1 -1.59477227 +1 -1.32659338 +1
Tv -1.38972897 +1 -2.36948665 +1 3.98076646 +1
Tv -5.62733635 +1 -14.18843114 +1 -5.18457776 +1
Tv -7.80584508 +1 8.31383256 +1 0.11682856 +1