SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 08:19:45 2021
No. of days remaining = 364
Empirical Formula: C12 H18 O12 Sn2 Ca = 45 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium bis(tris(acetato) tin(ii)) (TACSNC)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -820.58063 KCAL/MOL = -3433.30937 KJ/MOL
H.o.F. per unit cell = -820.58063 KCAL, for 1 unit cells, unit cell = C12 H18 O12 Sn2 Ca
TOTAL ENERGY = -5474.84869 EV
ELECTRONIC ENERGY = -15167258.98380 EV
CORE-CORE REPULSION = 15161784.13511 EV
VOLUME OF UNIT CELL = 466.101 CUBIC ANGSTROMS
DENSITY = 2.251 GRAMS/CC
A = 8.469 ANGSTROMS
B = 8.274 ANGSTROMS
C = 8.071 ANGSTROMS
ALPHA = 69.245 DEGREES
BETA = 77.378 DEGREES
GAMMA = 62.019 DEGREES
GRADIENT NORM = 11.89244 = 1.77282 PER ATOM
NO. OF FILLED LEVELS = 74
IONIZATION POTENTIAL = 8.975131 EV
HOMO LUMO ENERGIES (EV) = -8.975 1.212
MOLECULAR WEIGHT = 631.7270
Pressure required to constrain translation vectors
Tv( 46) Pressure: 0.01 GPa
Tv( 47) Pressure: 0.01 GPa
Tv( 48) Pressure: -0.46 GPa
SCF CALCULATIONS = 35
WALL-CLOCK TIME = 2 MINUTES AND 17.395 SECONDS
COMPUTATION TIME = 2 MINUTES AND 16.365 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Calcium bis(tris(acetato) tin(ii)) (TACSNC)
Sn 0.72559997 +1 -0.27894580 +1 -0.06069762 +1
O 1.75373951 +1 1.13397442 +1 -1.03727019 +1
O 0.23675335 +1 2.66602851 +1 -1.37868118 +1
C 1.30608659 +1 2.15116756 +1 -1.71187260 +1
C 2.17984511 +1 2.59874134 +1 -2.82737807 +1
H 2.66797049 +1 3.55723368 +1 -2.60104351 +1
H 2.96730011 +1 1.86297357 +1 -3.04639732 +1
H 1.59362994 +1 2.75369070 +1 -3.76237314 +1
O 2.14664462 +1 -1.70966603 +1 -0.24252327 +1
O 1.25479597 +1 0.49487248 +1 1.70230056 +1
C 1.94372665 +1 -2.85502424 +1 -0.82148240 +1
C 0.71635741 +1 0.40476813 +1 2.88197609 +1
O 1.93027596 +1 -2.94806675 +1 -2.05295472 +1
C 1.88367542 +1 -4.04577094 +1 0.06828013 +1
O -0.01940751 +1 -0.55384522 +1 3.12772308 +1
C 1.12827786 +1 1.47256034 +1 3.82355798 +1
H 1.92847571 +1 -4.99738840 +1 -0.48329257 +1
H 2.69269390 +1 -4.05732411 +1 0.81186636 +1
H 0.92753052 +1 -4.05618064 +1 0.63875827 +1
H 1.79560396 +1 1.07138918 +1 4.61135867 +1
H 1.70153134 +1 2.26789613 +1 3.32234610 +1
H 0.27096482 +1 1.94880496 +1 4.33885451 +1
Sn -1.79032400 +1 9.44446863 +1 -3.56494825 +1
O -2.78847166 +1 8.03198663 +1 -2.55936250 +1
O -1.26617049 +1 6.50632696 +1 -2.20191591 +1
C -2.33731297 +1 7.02252431 +1 -1.87540873 +1
C -3.21367466 +1 6.58025595 +1 -0.76033862 +1
H -3.67682243 +1 5.60518608 +1 -0.96906530 +1
H -4.01972260 +1 7.30140545 +1 -0.56376103 +1
H -2.63344466 +1 6.45623307 +1 0.18359228 +1
O -2.51818604 +1 2.73298455 +1 -4.69379468 +1
O -3.01852777 +1 3.12849421 +1 1.28930038 +1
C -2.32674487 +1 3.86783525 +1 -4.09163669 +1
C -2.48293206 +1 3.21264526 +1 0.10695130 +1
O -2.29589001 +1 3.93584654 +1 -2.85903125 +1
C -2.30241391 +1 5.08297818 +1 -4.95038019 +1
O -1.77980970 +1 4.19151658 +1 -0.15421855 +1
C -2.85085006 +1 2.11592610 +1 -0.81942165 +1
H -2.38943469 +1 6.01730700 +1 -4.37472119 +1
H -3.10384289 +1 5.08569765 +1 -5.70232928 +1
H -1.34048373 +1 5.14509939 +1 -5.50524535 +1
H -3.50490579 +1 2.48597909 +1 -1.63332861 +1
H -3.41956336 +1 1.31840842 +1 -0.31768719 +1
H -1.97062219 +1 1.64965795 +1 -1.30522950 +1
Ca -0.53448447 +1 4.57573281 +1 -1.79682917 +1
Tv 1.38623054 +1 -2.62561592 +1 -7.93162814 +1
Tv 0.70110144 +1 -8.13631406 +1 -1.32909315 +1
Tv 7.73962593 +1 -2.27810154 +1 0.22355070 +1