SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:15:15 2021
No. of days remaining = 365
Empirical Formula: C24 H48 Sb4 I12 S12 = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(1,4,7-Trithiacyclononane)-tri-iodo-antimony(iii) (JUYKUJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -89.03453 KCAL/MOL = -372.52049 KJ/MOL
H.o.F. per unit cell = -22.25863 KCAL, for 4 unit cells, unit cell = C6 H12 Sb1 I3 S3
TOTAL ENERGY = -8899.96555 EV
ELECTRONIC ENERGY = -22310818.31504 EV
CORE-CORE REPULSION = 22301918.34948 EV
VOLUME OF UNIT CELL = 1615.055 CUBIC ANGSTROMS
DENSITY = 2.808 GRAMS/CC
A = 14.914 ANGSTROMS
B = 12.785 ANGSTROMS
C = 8.676 ANGSTROMS
ALPHA = 86.446 DEGREES
BETA = 101.938 DEGREES
GAMMA = 91.866 DEGREES
GRADIENT NORM = 14.54789 = 1.45479 PER ATOM
NO. OF FILLED LEVELS = 160
IONIZATION POTENTIAL = 7.765088 EV
HOMO LUMO ENERGIES (EV) = -7.765 -1.591
MOLECULAR WEIGHT = 2731.2172
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.22 GPa
Tv( 102) Pressure: 0.33 GPa
Tv( 103) Pressure: -0.10 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 14 MINUTES AND 26.625 SECONDS
COMPUTATION TIME = 14 MINUTES AND 12.320 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(1,4,7-Trithiacyclononane)-tri-iodo-antimony(iii) (JUYKUJ)
Sb -0.22619276 +1 -0.25588949 +1 -0.19345398 +1
I 2.62021409 +1 -0.02670122 +1 0.08507415 +1
I -0.52160217 +1 2.58160213 +1 0.11225408 +1
I -0.43696882 +1 -0.73674669 +1 2.63600209 +1
S -0.30145249 +1 -0.27243003 +1 -2.98230794 +1
S -0.01569304 +1 -2.92370744 +1 -0.84386345 +1
S -2.85523668 +1 -1.02327644 +1 -0.86447631 +1
C 0.01074460 +1 -2.01004689 +1 -3.56234713 +1
C 0.68198917 +1 -2.92896439 +1 -2.56243005 +1
C -1.71438684 +1 -3.63065174 +1 -1.11828739 +1
C -2.84930466 +1 -2.83780992 +1 -0.51150606 +1
C -3.05063276 +1 -0.97576384 +1 -2.71226257 +1
C -2.09306752 +1 -0.03510365 +1 -3.40764208 +1
H 0.65375577 +1 -1.92322238 +1 -4.46742654 +1
H -0.94547238 +1 -2.43566276 +1 -3.92691419 +1
H 0.64014765 +1 -3.97750560 +1 -2.93497394 +1
H 1.77192049 +1 -2.71360481 +1 -2.46600445 +1
H -1.69734019 +1 -4.64887789 +1 -0.66805595 +1
H -1.85998307 +1 -3.79721225 +1 -2.20267558 +1
H -3.82108744 +1 -3.25903965 +1 -0.85646128 +1
H -2.88281574 +1 -2.93334739 +1 0.59702769 +1
H -4.09824970 +1 -0.66472605 +1 -2.92256690 +1
H -2.98480262 +1 -2.00463574 +1 -3.11541717 +1
H -2.19851052 +1 -0.13450462 +1 -4.50987349 +1
H -2.33759078 +1 1.03380945 +1 -3.20755915 +1
Sb -11.04184575 +1 -4.77097324 +1 2.56818870 +1
I -10.42798286 +1 -7.51808085 +1 2.00128760 +1
I -13.84764388 +1 -5.33642904 +1 2.20977209 +1
I -10.69240392 +1 -4.05110171 +1 -0.18656874 +1
S -10.97961144 +1 -4.76218818 +1 5.39936982 +1
S -8.45685291 +1 -4.09125758 +1 3.20399335 +1
S -11.21935692 +1 -2.09847466 +1 3.27635733 +1
C -9.23330660 +1 -4.44384834 +1 5.94178414 +1
C -8.17344304 +1 -4.76171282 +1 4.90979325 +1
C -8.36145132 +1 -2.25624099 +1 3.47670013 +1
C -9.51954949 +1 -1.45026419 +1 2.93143654 +1
C -11.33997605 +1 -1.94276568 +1 5.12699423 +1
C -11.83455947 +1 -3.17944255 +1 5.84575890 +1
H -9.05850989 +1 -5.07866792 +1 6.84144185 +1
H -9.15425618 +1 -3.40246705 +1 6.30703163 +1
H -7.18951537 +1 -4.38057889 +1 5.26604454 +1
H -8.02361491 +1 -5.86197419 +1 4.80468751 +1
H -7.42270409 +1 -1.92642454 +1 2.97285292 +1
H -8.19536160 +1 -2.06064501 +1 4.55455035 +1
H -9.46238835 +1 -0.40994093 +1 3.32371714 +1
H -9.46006648 +1 -1.33007450 +1 1.82514055 +1
H -12.03709145 +1 -1.09618362 +1 5.32041334 +1
H -10.36194301 +1 -1.60166097 +1 5.51986920 +1
H -11.73961762 +1 -3.04335049 +1 6.94564023 +1
H -12.92393000 +1 -3.34754346 +1 5.68283344 +1
Sb -6.84059470 +1 1.08874530 +1 -0.35626484 +1
I -9.68118956 +1 0.85005100 +1 -0.65010464 +1
I -6.52855256 +1 -1.74594639 +1 -0.70078420 +1
I -6.57510889 +1 1.59869411 +1 -3.17100903 +1
S -6.75551860 +1 1.09318634 +1 2.43398201 +1
S -7.05972657 +1 3.74976470 +1 0.31054975 +1
S -4.21635594 +1 1.86075924 +1 0.29308537 +1
C -7.07565162 +1 2.82332535 +1 3.02843759 +1
C -7.74715321 +1 3.74725979 +1 2.03447037 +1
C -5.36059825 +1 4.46870840 +1 0.55084766 +1
C -4.22748746 +1 3.67314671 +1 -0.05696471 +1
C -4.01481027 +1 1.81481105 +1 2.13946289 +1
C -4.95736425 +1 0.85659488 +1 2.83056731 +1
H -7.71777849 +1 2.72404121 +1 3.93332825 +1
H -6.12105671 +1 3.24927118 +1 3.39732251 +1
H -7.70784851 +1 4.79406256 +1 2.41195112 +1
H -8.83773531 +1 3.52983840 +1 1.93888984 +1
H -5.38583611 +1 5.47726810 +1 0.07820848 +1
H -5.20063505 +1 4.65849287 +1 1.62913484 +1
H -3.25486505 +1 4.09215425 +1 0.28855897 +1
H -4.19315574 +1 3.77147445 +1 -1.16637476 +1
H -2.96270146 +1 1.51863129 +1 2.34941429 +1
H -4.09394667 +1 2.84205285 +1 2.54668574 +1
H -4.83588478 +1 0.93477588 +1 3.93276708 +1
H -4.71180611 +1 -0.20807334 +1 2.60669895 +1
Sb -0.41608866 +1 -1.80901664 +1 9.07274932 +1
I -1.03259518 +1 0.94044508 +1 9.65657573 +1
I 2.38334836 +1 -1.26512525 +1 9.47337948 +1
I -0.80486715 +1 -2.50624958 +1 11.82578950 +1
S -0.47970051 +1 -1.88370431 +1 6.22074860 +1
S -3.00001187 +1 -2.51687392 +1 8.43089419 +1
S -0.22336904 +1 -4.49249885 +1 8.40053645 +1
C -2.22047285 +1 -2.24409196 +1 5.69027718 +1
C -3.27997874 +1 -1.88954234 +1 6.70821068 +1
C -3.08654921 +1 -4.35816778 +1 8.20878876 +1
C -1.91817884 +1 -5.14104689 +1 8.76348287 +1
C -0.10099664 +1 -4.68655546 +1 6.55415344 +1
C 0.40408524 +1 -3.46117794 +1 5.82465652 +1
H -2.40188104 +1 -1.65210101 +1 4.76287764 +1
H -2.29192316 +1 -3.30122036 +1 5.37110525 +1
H -4.26696400 +1 -2.27124056 +1 6.36194530 +1
H -3.42221744 +1 -0.78457946 +1 6.78347051 +1
H -4.01821714 +1 -4.68009339 +1 8.73099528 +1
H -3.26481385 +1 -4.58629798 +1 7.14034305 +1
H -1.97131495 +1 -6.19086619 +1 8.39983832 +1
H -1.97443391 +1 -5.23388384 +1 9.87283701 +1
H 0.58729078 +1 -5.54218215 +1 6.37226168 +1
H -1.08091939 +1 -5.02622052 +1 6.16477074 +1
H 0.34741709 +1 -3.61290882 +1 4.72497406 +1
H 1.48551432 +1 -3.28146644 +1 6.02296598 +1
Tv 4.73633935 +1 7.40894233 +1 -12.04575617 +1
Tv 10.42234665 +1 -7.40521814 +1 0.05873133 +1
Tv 3.77342617 +1 4.43323343 +1 6.43230678 +1