SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 02:38:28 2021
No. of days remaining = 365
Empirical Formula: S24 Cl48 = 72 atoms
MERS=(1,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfur dichloride (SCl2) (ICSD 38351)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -414.21771 KCAL/MOL = -1733.08688 KJ/MOL
H.o.F. per unit cell = -17.25907 KCAL, for 24 unit cells, unit cell = S1 Cl2
TOTAL ENERGY = -17052.68357 EV
ELECTRONIC ENERGY = -50131000.96299 EV
CORE-CORE REPULSION = 50113948.27942 EV
VOLUME OF UNIT CELL = 565.961 CUBIC ANGSTROMS
DENSITY = 2.417 GRAMS/CC
A = 17.627 ANGSTROMS
B = 8.907 ANGSTROMS
C = 3.605 ANGSTROMS
ALPHA = 89.143 DEGREES
BETA = 90.364 DEGREES
GAMMA = 90.205 DEGREES
VOLUME OF CLUSTER = 1697.88282 ANGSTROMS**3 = 1022.488 CM**3/MOLE
GRADIENT NORM = 4.94565 = 0.58285 PER ATOM
NO. OF FILLED LEVELS = 240
IONIZATION POTENTIAL = 9.196957 EV
HOMO LUMO ENERGIES (EV) = -9.197 -2.126
MOLECULAR WEIGHT = 2471.1840
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.00 GPa
Tv( 74) Pressure: -0.00 GPa
Tv( 75) Pressure: -0.01 GPa
SCF CALCULATIONS = 90
WALL-CLOCK TIME = 3 HOURS 2 MINUTES AND 8.625 SECONDS
COMPUTATION TIME = 2 HOURS 58 MINUTES AND 48.955 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sulfur dichloride (SCl2) (ICSD 38351)
S 0.15915107 +1 0.02284335 +1 -0.35518272 +1
S -10.88386358 +1 -0.99258537 +1 -3.19754467 +1
S -2.09010638 +1 -4.44118774 +1 -2.53084084 +1
S -7.38657168 +1 -3.60045704 +1 -6.36481730 +1
S -2.50234083 +1 0.92726701 +1 -2.35936909 +1
S -7.43523543 +1 -0.48533452 +1 -2.99560324 +1
S 1.71175566 +1 -3.31038085 +1 -3.23821228 +1
S 5.76487460 +1 -5.49560505 +1 -0.90392636 +1
Cl 1.77805932 +1 -0.49230810 +1 0.72858286 +1
Cl -12.85466013 +1 -1.26301667 +1 -3.51599625 +1
Cl -3.75826304 +1 -3.83395907 +1 -3.47872582 +1
Cl -5.37420899 +1 -3.51530588 +1 -6.28994706 +1
Cl -0.97479859 +1 1.05721789 +1 0.97379060 +1
Cl -10.12372511 +1 -2.84247191 +1 -3.56449443 +1
Cl -1.39702236 +1 -2.71918788 +1 -1.70665609 +1
Cl -7.70872546 +1 -4.60879497 +1 -8.09949734 +1
Cl -3.67721139 +1 1.94084130 +1 -1.06774774 +1
Cl -6.66227037 +1 -2.33045459 +1 -3.26520187 +1
Cl 2.44684906 +1 -1.58269765 +1 -2.49526048 +1
Cl 5.43431239 +1 -6.41109629 +1 -2.67201702 +1
Cl -3.73518542 +1 -0.46919735 +1 -3.14665166 +1
Cl -6.54931423 +1 0.17479245 +1 -1.30264961 +1
Cl 3.30646328 +1 -4.20487210 +1 -4.09709242 +1
Cl 4.53379687 +1 -3.89210632 +1 -0.93941269 +1
S 1.29048036 +1 2.10103872 +1 -3.05707697 +1
S -9.85096510 +1 1.22126765 +1 -5.84916057 +1
S -1.01754142 +1 -2.25895222 +1 -5.20275895 +1
S -6.35580059 +1 -1.43032989 +1 -9.05887593 +1
S -1.48703370 +1 3.09821878 +1 -4.99903707 +1
S -6.37918281 +1 1.68918237 +1 -5.67787110 +1
S 2.79615465 +1 -1.15887046 +1 -5.92666614 +1
S 6.81547575 +1 -3.31379896 +1 -3.54514615 +1
Cl 2.89389042 +1 1.70335584 +1 -1.90345409 +1
Cl -11.82725508 +1 0.93857369 +1 -6.12098155 +1
Cl -2.69721300 +1 -1.65178126 +1 -6.13230703 +1
Cl -4.34623703 +1 -1.32594117 +1 -8.93756948 +1
Cl 0.14901240 +1 3.25672652 +1 -1.83647479 +1
Cl -9.08297607 +1 -0.62682963 +1 -6.20389204 +1
Cl -0.34002838 +1 -0.54333955 +1 -4.35025396 +1
Cl -6.63398934 +1 -2.41146495 +1 -10.81574203 +1
Cl -2.67587744 +1 4.12328505 +1 -3.73153068 +1
Cl -5.61297451 +1 -0.16515352 +1 -5.91133210 +1
Cl 3.51737644 +1 0.56722291 +1 -5.16333172 +1
Cl 6.51977952 +1 -4.21588445 +1 -5.32664120 +1
Cl -2.70709521 +1 1.68267166 +1 -5.77248266 +1
Cl -5.51163444 +1 2.36917849 +1 -3.98382180 +1
Cl 4.40232926 +1 -2.02960998 +1 -6.79075001 +1
Cl 5.59649484 +1 -1.70115847 +1 -3.60117222 +1
S 2.34954813 +1 4.28234754 +1 -5.71237611 +1
S -8.75629426 +1 3.38744354 +1 -8.52842443 +1
S 0.04904457 +1 -0.09107160 +1 -7.88112127 +1
S -5.23674975 +1 0.78369307 +1 -11.67066132 +1
S -0.37987781 +1 5.25698977 +1 -7.70507102 +1
S -5.30147746 +1 3.88070542 +1 -8.32294754 +1
S 3.82757229 +1 1.06724913 +1 -8.57040017 +1
S 7.90598348 +1 -1.13855693 +1 -6.22181150 +1
Cl 3.97136353 +1 3.86774625 +1 -4.59050854 +1
Cl -10.73608258 +1 3.12380770 +1 -8.78859291 +1
Cl -1.63619043 +1 0.51946910 +1 -8.79693075 +1
Cl -3.22607452 +1 0.89509836 +1 -11.58260017 +1
Cl 1.21184623 +1 5.39557311 +1 -4.44663733 +1
Cl -8.01299433 +1 1.52631798 +1 -8.86350565 +1
Cl 0.68535109 +1 1.61099198 +1 -6.96966108 +1
Cl -5.54375708 +1 -0.20819262 +1 -13.41649180 +1
Cl -1.52088372 +1 6.30837502 +1 -6.41261909 +1
Cl -4.55137914 +1 2.01896069 +1 -8.54872005 +1
Cl 4.58826850 +1 2.77191996 +1 -7.80191501 +1
Cl 7.59957681 +1 -2.02707778 +1 -8.00844417 +1
Cl -1.63085312 +1 3.85291016 +1 -8.44329466 +1
Cl -4.42054957 +1 4.57116214 +1 -6.64008840 +1
Cl 5.42463973 +1 0.16123691 +1 -9.41697280 +1
Cl 6.68861155 +1 0.47604365 +1 -6.25660787 +1
Tv 16.63393635 +1 -1.49318410 +1 5.63900772 +1
Tv -1.17656946 +1 7.09848167 +1 5.25048723 +1
Tv 3.21133219 +1 6.60669916 +1 -7.93786910 +1