SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 04:18:01 2021
No. of days remaining = 364
Empirical Formula: C8 H24 Au4 Br12 S4 = 52 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tribromo-dimethylsulfido-gold(iii) (GIGWEY)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -88.48571 KCAL/MOL = -370.22422 KJ/MOL
H.o.F. per unit cell = -22.12143 KCAL, for 4 unit cells, unit cell = C2 H6 Au1 Br3 S1
TOTAL ENERGY = -7428.30903 EV
ELECTRONIC ENERGY = -11176238.19947 EV
CORE-CORE REPULSION = 11168809.89044 EV
VOLUME OF UNIT CELL = 1216.900 CUBIC ANGSTROMS
DENSITY = 2.723 GRAMS/CC
A = 8.252 ANGSTROMS
B = 12.131 ANGSTROMS
C = 14.528 ANGSTROMS
ALPHA = 85.026 DEGREES
BETA = 101.115 DEGREES
GAMMA = 60.740 DEGREES
GRADIENT NORM = 4.21681 = 0.58477 PER ATOM
NO. OF FILLED LEVELS = 104
IONIZATION POTENTIAL = 9.275592 EV
HOMO LUMO ENERGIES (EV) = -9.276 -1.097
MOLECULAR WEIGHT = 1995.2316
Pressure required to constrain translation vectors
Tv( 53) Pressure: -0.00 GPa
Tv( 54) Pressure: 0.05 GPa
Tv( 55) Pressure: 0.11 GPa
SCF CALCULATIONS = 7
WALL-CLOCK TIME = 1 MINUTE AND 53.719 SECONDS
COMPUTATION TIME = 1 MINUTE AND 51.821 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Tribromo-dimethylsulfido-gold(iii) (GIGWEY)
Au 0.22660996 +1 0.14269173 +1 -1.07763919 +1
Br 2.42305132 +1 0.32016918 +1 -1.41235015 +1
Br 0.09264071 +1 2.36451705 +1 -0.65491786 +1
Br 0.31563900 +1 -2.06063903 +1 -1.50338768 +1
S -2.11649323 +1 -0.21209529 +1 -0.66040480 +1
C -2.94480560 +1 1.18355141 +1 0.19193628 +1
C -2.89343584 +1 -0.14802712 +1 -2.31940526 +1
Au -1.45160910 +1 -1.96043605 +1 4.28092879 +1
Br -3.67517134 +1 -1.94662520 +1 4.43873890 +1
Br -1.46107340 +1 -4.21267810 +1 4.00191739 +1
Br -1.39327160 +1 0.26137571 +1 4.58806910 +1
S 0.93521205 +1 -1.81951949 +1 4.03711479 +1
C 1.66187212 +1 -3.26262434 +1 3.17480218 +1
C 1.54569500 +1 -2.04874317 +1 5.74719648 +1
Au 6.73101317 +1 -1.18061003 +1 4.56294210 +1
Br 7.40949704 +1 0.88707812 +1 3.93345552 +1
Br 5.22567897 +1 -1.21149385 +1 2.91898514 +1
Br 6.04711509 +1 -3.20787094 +1 5.24384666 +1
S 8.31920287 +1 -1.25621520 +1 6.36406991 +1
C 9.77711887 +1 -0.19326150 +1 6.03218887 +1
C 7.46898566 +1 -0.30045914 +1 7.67654647 +1
Au 4.72280024 +1 3.69827485 +1 4.84411961 +1
Br 3.89369543 +1 1.67440306 +1 5.41224717 +1
Br 6.09520240 +1 3.65871294 +1 6.60092828 +1
Br 5.56560157 +1 5.68614472 +1 4.21123392 +1
S 3.30014136 +1 3.84170786 +1 2.91852648 +1
C 1.73079322 +1 2.92551925 +1 3.16857110 +1
C 4.15838859 +1 2.77664625 +1 1.69896254 +1
H -2.56384623 +1 1.26578395 +1 1.22150156 +1
H -4.02806429 +1 0.98958392 +1 0.26066196 +1
H -2.82480339 +1 2.15352367 +1 -0.29825348 +1
H -2.38107693 +1 -0.83488728 +1 -3.00939415 +1
H -3.94336333 +1 -0.47752020 +1 -2.25600498 +1
H -2.89056319 +1 0.85323403 +1 -2.76413636 +1
H 2.76153034 +1 -3.17463248 +1 3.15785094 +1
H 1.42601552 +1 -4.23075091 +1 3.62706825 +1
H 1.32433905 +1 -3.27805478 +1 2.12762620 +1
H 2.64577380 +1 -2.13231489 +1 5.75778662 +1
H 1.14361633 +1 -2.93792935 +1 6.24563642 +1
H 1.28383807 +1 -1.16585708 +1 6.35229461 +1
H 10.59298330 +1 -0.46906604 +1 6.71822759 +1
H 9.57702807 +1 0.87831376 +1 6.16950701 +1
H 10.14594680 +1 -0.33066272 +1 5.00616617 +1
H 8.13454204 +1 -0.15389702 +1 8.54469747 +1
H 6.59108638 +1 -0.85805855 +1 8.03392347 +1
H 7.13582982 +1 0.69298881 +1 7.35167027 +1
H 1.84441756 +1 1.83400574 +1 3.13033074 +1
H 1.27840349 +1 3.17422451 +1 4.13833296 +1
H 1.01465253 +1 3.21150403 +1 2.38129018 +1
H 5.06780337 +1 3.28386371 +1 1.34272867 +1
H 4.44777878 +1 1.79462959 +1 2.09396641 +1
H 3.51729207 +1 2.60099905 +1 0.81859379 +1
Tv 5.57570383 +1 -4.06658468 +1 -4.52508810 +1
Tv 2.57536437 +1 3.93984166 +1 -11.18034570 +1
Tv -12.39767826 +1 -4.75281529 +1 -5.89723024 +1