SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:44:04 2021
No. of days remaining = 365
Empirical Formula: Si16 Cl32 = 48 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon(ii) chloride (SiCl2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1460.98624 KCAL/MOL = -6112.76645 KJ/MOL
H.o.F. per unit cell = -91.31164 KCAL, for 16 unit cells, unit cell = Si1 Cl2
TOTAL ENERGY = -10216.42526 EV
ELECTRONIC ENERGY = -27507306.68161 EV
CORE-CORE REPULSION = 27497090.25635 EV
VOLUME OF UNIT CELL = 247.709 CUBIC ANGSTROMS
DENSITY = 2.654 GRAMS/CC
A = 11.694 ANGSTROMS
B = 5.816 ANGSTROMS
C = 3.642 ANGSTROMS
ALPHA = 89.956 DEGREES
BETA = 89.982 DEGREES
GAMMA = 89.689 DEGREES
VOLUME OF CLUSTER = 990.83730 ANGSTROMS**3 = 596.696 CM**3/MOLE
GRADIENT NORM = 10.07927 = 1.45482 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 10.075179 EV
HOMO LUMO ENERGIES (EV) = -10.075 -2.431
MOLECULAR WEIGHT = 1583.8640
Pressure required to constrain translation vectors
Tv( 49) Pressure: 0.26 GPa
Tv( 50) Pressure: 0.29 GPa
Tv( 51) Pressure: 0.20 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 33 MINUTES AND 20.687 SECONDS
COMPUTATION TIME = 32 MINUTES AND 48.419 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon(ii) chloride (SiCl2)
Si -0.53169199 +1 -0.04115899 +1 -0.09992394 +1
Cl -6.72037211 +1 4.60991595 +1 -2.39606630 +1
Cl -2.11284442 +1 1.19771850 +1 -0.12889525 +1
Cl 0.52418588 +1 -3.07977076 +1 1.01216920 +1
Si -3.59420125 +1 5.93870704 +1 -2.75796115 +1
Si -4.81604601 +1 4.38760223 +1 -1.79770657 +1
Si -1.08166361 +1 -1.87166092 +1 0.97684992 +1
Cl -2.65751725 +1 -2.71685211 +1 0.04922886 +1
Cl 1.05326669 +1 0.76396079 +1 0.84940112 +1
Cl -4.04804619 +1 2.60115984 +1 -2.32779300 +1
Cl -4.33571816 +1 7.73692046 +1 -2.23265050 +1
Cl -1.68889284 +1 5.68675274 +1 -2.16860269 +1
Si -2.01882846 +1 -4.95394162 +1 -2.84179904 +1
Cl -8.24376427 +1 -0.30206887 +1 -5.11014620 +1
Cl -3.61950652 +1 -3.73957922 +1 -2.89651036 +1
Cl -0.98024032 +1 -8.00868005 +1 -1.74180759 +1
Si -5.12126554 +1 1.01738828 +1 -5.50484165 +1
Si -6.33260729 +1 -0.53665255 +1 -4.53687688 +1
Si -2.57105982 +1 -6.78204802 +1 -1.75846878 +1
Cl -4.16110958 +1 -7.59061665 +1 -2.69609439 +1
Cl -0.45643051 +1 -4.11247041 +1 -1.88877400 +1
Cl -5.57223095 +1 -2.32686884 +1 -5.06233598 +1
Cl -5.89211548 +1 2.80716126 +1 -4.99317807 +1
Cl -3.21884391 +1 0.79114514 +1 -4.89623142 +1
Si -1.67185384 +1 -1.44679734 +1 3.04936309 +1
Cl -7.88120479 +1 3.18586764 +1 0.76100503 +1
Cl -3.25321068 +1 -0.20793673 +1 3.02435408 +1
Cl -0.63155205 +1 -4.48433987 +1 4.18658115 +1
Si -4.75376046 +1 4.51402210 +1 0.39493116 +1
Si -5.97732235 +1 2.97044294 +1 1.36330255 +1
Si -2.23169882 +1 -3.26943655 +1 4.14202857 +1
Cl -3.79159343 +1 -4.11323817 +1 3.18573752 +1
Cl -0.09123386 +1 -0.62627983 +1 3.99197022 +1
Cl -5.21571237 +1 1.17699195 +1 0.84655571 +1
Cl -5.48374339 +1 6.31313484 +1 0.93003073 +1
Cl -2.84905176 +1 4.26549318 +1 0.98628547 +1
Si -3.16462231 +1 -6.37968671 +1 0.31762349 +1
Cl -9.37495996 +1 -1.69016063 +1 -1.99801498 +1
Cl -4.76299732 +1 -5.16082150 +1 0.28461877 +1
Cl -2.14801758 +1 -9.44104010 +1 1.43957600 +1
Si -6.25209073 +1 -0.38336834 +1 -2.35147464 +1
Si -7.47530507 +1 -1.93047704 +1 -1.38733359 +1
Si -3.72730678 +1 -8.20123950 +1 1.40349132 +1
Cl -5.31176091 +1 -9.00897042 +1 0.45668323 +1
Cl -1.59173074 +1 -5.54992313 +1 1.26335708 +1
Cl -6.71696472 +1 -3.72430128 +1 -1.90574088 +1
Cl -7.00924396 +1 1.40917467 +1 -1.82982866 +1
Cl -4.34634816 +1 -0.61122402 +1 -1.75886236 +1
Tv 10.63768468 +1 -4.46729317 +1 1.90405999 +1
Tv -3.05943676 +1 -9.78901065 +1 -5.48693689 +1
Tv -2.31059327 +1 -2.81973060 +1 6.30711375 +1