SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 17:34:53 2021
No. of days remaining = 364
Empirical Formula: C16 H48 As8 S8 = 80 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dimethylarsino dimethyldithioarsinate (DMSARS01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -87.42402 KCAL/MOL = -365.78211 KJ/MOL
H.o.F. per unit cell = -10.92800 KCAL, for 8 unit cells, unit cell = C2 H6 As1 S1
TOTAL ENERGY = -5056.68036 EV
ELECTRONIC ENERGY = -10342942.14482 EV
CORE-CORE REPULSION = 10337885.46446 EV
VOLUME OF UNIT CELL = 588.181 CUBIC ANGSTROMS
DENSITY = 1.548 GRAMS/CC
A = 11.221 ANGSTROMS
B = 7.824 ANGSTROMS
C = 6.839 ANGSTROMS
ALPHA = 91.026 DEGREES
BETA = 93.670 DEGREES
GAMMA = 100.860 DEGREES
VOLUME OF CLUSTER = 1176.36160 ANGSTROMS**3 = 708.421 CM**3/MOLE
GRADIENT NORM = 11.34465 = 1.26837 PER ATOM
NO. OF FILLED LEVELS = 100
IONIZATION POTENTIAL = 7.626834 EV
HOMO LUMO ENERGIES (EV) = -7.627 -1.605
MOLECULAR WEIGHT = 1096.4080
Pressure required to constrain translation vectors
Tv( 81) Pressure: 0.15 GPa
Tv( 82) Pressure: 0.18 GPa
Tv( 83) Pressure: 0.33 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 8 MINUTES AND 4.191 SECONDS
COMPUTATION TIME = 7 MINUTES AND 57.835 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Dimethylarsino dimethyldithioarsinate (DMSARS01)
As -0.03926624 +1 0.22853325 +1 0.23988314 +1
As 3.62851782 +1 0.12621190 +1 0.00824847 +1
S 0.21852925 +1 2.23640700 +1 0.27046457 +1
S 1.66961468 +1 -0.93419097 +1 -0.67422512 +1
C -0.27104265 +1 -0.54958645 +1 1.99045989 +1
H -1.20541799 +1 -0.19013709 +1 2.47077968 +1
H 0.54642739 +1 -0.30463400 +1 2.68622835 +1
H -0.35004243 +1 -1.65197506 +1 1.96870050 +1
C -1.51521204 +1 -0.44979731 +1 -0.78707566 +1
H -1.57102205 +1 -1.55622181 +1 -0.80891571 +1
H -1.47895031 +1 -0.13482810 +1 -1.84914242 +1
H -2.48838227 +1 -0.10151892 +1 -0.39033375 +1
C 4.00125188 +1 1.33892982 +1 -1.50179218 +1
H 5.03966423 +1 1.70080958 +1 -1.52064966 +1
H 3.35485280 +1 2.23691836 +1 -1.45052299 +1
H 3.81890008 +1 0.88446541 +1 -2.48896381 +1
C 4.84309050 +1 -1.38610439 +1 -0.38532850 +1
H 4.68762334 +1 -1.82901264 +1 -1.37818260 +1
H 4.71282856 +1 -2.19615967 +1 0.35508244 +1
H 5.90774874 +1 -1.10010875 +1 -0.33992655 +1
As -0.38876876 +1 2.05307448 +1 -4.98418307 +1
As -4.04851151 +1 2.06121706 +1 -4.81972977 +1
S -0.63076636 +1 0.04402416 +1 -5.03192364 +1
S -2.12784201 +1 3.18581333 +1 -4.09826320 +1
C -0.12648106 +1 2.86028314 +1 -6.71565882 +1
H 0.76147751 +1 2.43642001 +1 -7.23049105 +1
H -0.97517985 +1 2.71122678 +1 -7.40131699 +1
H 0.05421613 +1 3.94990965 +1 -6.65876120 +1
C 1.07120396 +1 2.72123339 +1 -3.92618479 +1
H 1.18592513 +1 3.82123735 +1 -3.96999841 +1
H 0.97457381 +1 2.46508569 +1 -2.85253304 +1
H 2.04199268 +1 2.30246542 +1 -4.25689093 +1
C -4.38781553 +1 0.80866620 +1 -3.33000745 +1
H -5.41179905 +1 0.41023588 +1 -3.32093713 +1
H -3.70542908 +1 -0.06162721 +1 -3.39241240 +1
H -4.22397658 +1 1.25581438 +1 -2.33659520 +1
C -5.31773236 +1 3.51849161 +1 -4.39096489 +1
H -5.16225914 +1 3.95124203 +1 -3.39326301 +1
H -5.22860342 +1 4.34399197 +1 -5.12057997 +1
H -6.37112408 +1 3.19312747 +1 -4.41948666 +1
As -1.30116167 +1 -6.31132441 +1 0.68455788 +1
As 2.35171973 +1 -6.30582529 +1 0.50260322 +1
S -1.03754843 +1 -4.30481035 +1 0.73644630 +1
S 0.43587222 +1 -7.45374316 +1 -0.19473163 +1
C -1.57448882 +1 -7.11808299 +1 2.41450655 +1
H -2.46897859 +1 -6.69782289 +1 2.92131083 +1
H -0.73215704 +1 -6.96412884 +1 3.10710856 +1
H -1.74944589 +1 -8.20861543 +1 2.35876574 +1
C -2.76349089 +1 -6.97317298 +1 -0.37415327 +1
H -2.87933383 +1 -8.07344131 +1 -0.33091548 +1
H -2.66892663 +1 -6.71690473 +1 -1.44779316 +1
H -3.73337745 +1 -6.55345332 +1 -0.04191464 +1
C 2.68282859 +1 -5.04901479 +1 -0.98551969 +1
H 3.70475862 +1 -4.64429209 +1 -0.99083858 +1
H 1.99501570 +1 -4.18255928 +1 -0.92046300 +1
H 2.52241659 +1 -5.49145957 +1 -1.98144545 +1
C 3.62059065 +1 -7.76492986 +1 0.07873665 +1
H 3.46942400 +1 -8.20230171 +1 -0.91775455 +1
H 3.52514659 +1 -8.58729038 +1 0.81155367 +1
H 4.67491123 +1 -7.44275625 +1 0.11088086 +1
As -1.64761712 +1 -4.47756534 +1 -4.54485629 +1
As -5.32164027 +1 -4.37297861 +1 -4.32327547 +1
S -1.89206935 +1 -6.48659940 +1 -4.56476327 +1
S -3.36068036 +1 -3.31875784 +1 -3.63368774 +1
C -1.41548949 +1 -3.69868551 +1 -6.29517013 +1
H -0.48365948 +1 -4.05789408 +1 -6.78007954 +1
H -2.23485699 +1 -3.93879928 +1 -6.98999941 +1
H -1.33166438 +1 -2.59656171 +1 -6.26779450 +1
C -0.17577083 +1 -3.79015379 +1 -3.51847157 +1
H -0.12562319 +1 -2.68331477 +1 -3.49926280 +1
H -0.21259752 +1 -4.10422929 +1 -2.45629626 +1
H 0.79937498 +1 -4.13380572 +1 -3.91385909 +1
C -5.70268966 +1 -5.58523631 +1 -2.81438676 +1
H -6.74296642 +1 -5.94121227 +1 -2.79548586 +1
H -5.06066109 +1 -6.48601147 +1 -2.86601021 +1
H -5.51918661 +1 -5.13101726 +1 -1.82728632 +1
C -6.53224783 +1 -2.85880112 +1 -3.92404910 +1
H -6.37042722 +1 -2.41986817 +1 -2.93033339 +1
H -6.40335582 +1 -2.04819951 +1 -4.66383541 +1
H -7.59797422 +1 -3.14094717 +1 -3.96494503 +1
Tv 8.81957906 +1 -0.75441935 +1 6.89645081 +1
Tv 3.42228376 +1 -1.29032571 +1 -6.91624846 +1
Tv -3.17090217 +1 -13.25308808 +1 1.18072997 +1