SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 00:13:12 2021
No. of days remaining = 364
Empirical Formula: C20 H36 I6 P6 = 68 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,3-di-t-butyl-2,4,5-triiodo-2,4,5-triphosphabicyclopentane iodine (BOCROB)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -51.63425 KCAL/MOL = -216.03771 KJ/MOL
H.o.F. per unit cell = -25.81713 KCAL, for 2 unit cells, unit cell = C10 H18 I3 P3
TOTAL ENERGY = -5340.56568 EV
ELECTRONIC ENERGY = -13139672.73680 EV
CORE-CORE REPULSION = 13134332.17112 EV
VOLUME OF UNIT CELL = 962.279 CUBIC ANGSTROMS
DENSITY = 2.112 GRAMS/CC
A = 15.242 ANGSTROMS
B = 8.536 ANGSTROMS
C = 8.544 ANGSTROMS
ALPHA = 120.032 DEGREES
BETA = 90.099 DEGREES
GAMMA = 89.988 DEGREES
GRADIENT NORM = 12.88037 = 1.56197 PER ATOM
NO. OF FILLED LEVELS = 94
IONIZATION POTENTIAL = 9.536311 EV
HOMO LUMO ENERGIES (EV) = -9.536 -3.073
MOLECULAR WEIGHT = 1223.7740
Pressure required to constrain translation vectors
Tv( 69) Pressure: 0.47 GPa
Tv( 70) Pressure: -0.01 GPa
Tv( 71) Pressure: 0.62 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 5 MINUTES AND 18.319 SECONDS
COMPUTATION TIME = 5 MINUTES AND 13.232 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
1,3-di-t-butyl-2,4,5-triiodo-2,4,5-triphosphabicyclopentane iodine (BOCROB)
C 0.21773331 +1 0.01630917 +1 0.02393590 +1
C 1.74613788 +1 -0.02006716 +1 -0.06914395 +1
C 2.31904209 +1 1.40091598 +1 -0.21722416 +1
H 2.01979265 +1 2.08163009 +1 0.58702781 +1
H 2.05093403 +1 1.86782901 +1 -1.17113220 +1
H 3.41899894 +1 1.36509587 +1 -0.19595372 +1
I -0.76771461 +1 -0.21147468 +1 3.84411733 +1
P -0.89737202 +1 0.92292295 +1 1.50964782 +1
C -2.22256785 +1 0.06342875 +1 0.17184768 +1
C -3.75145054 +1 0.09155896 +1 0.26780327 +1
C 2.36660333 +1 -0.65175866 +1 1.19040395 +1
C 2.20382622 +1 -0.84378694 +1 -1.28694023 +1
C -4.28387233 +1 1.52814099 +1 0.11803390 +1
C -4.22851293 +1 -0.45445686 +1 1.62626742 +1
C -4.39094086 +1 -0.76561244 +1 -0.84029188 +1
H 1.99733907 +1 -1.65992567 +1 1.40618970 +1
H 1.79153237 +1 -0.49270691 +1 -2.23896954 +1
H -3.84212847 +1 2.23244217 +1 0.83050836 +1
H -3.86084531 +1 -1.46098253 +1 1.85098167 +1
H -4.09526457 +1 -0.46490492 +1 -1.85085848 +1
H 2.22032434 +1 -0.04441211 +1 2.09018406 +1
H 1.96420908 +1 -1.90839444 +1 -1.19308918 +1
H -4.14019182 +1 1.93068405 +1 -0.89145154 +1
H -3.95670327 +1 0.19579459 +1 2.46530229 +1
H -4.17826474 +1 -1.83445544 +1 -0.72990711 +1
H 3.45668122 +1 -0.74237202 +1 1.06370146 +1
H 3.29834093 +1 -0.78456581 +1 -1.38893660 +1
H -5.37001121 +1 1.54777685 +1 0.29563086 +1
H -5.32708687 +1 -0.51835892 +1 1.63956070 +1
H -5.48693894 +1 -0.67171060 +1 -0.80402733 +1
I -1.03505845 +1 3.41717279 +1 -1.54878430 +1
I -1.21438783 +1 -3.06519728 +1 -1.99905005 +1
P -1.03695421 +1 -1.62397092 +1 0.15353494 +1
P -1.07420377 +1 0.82926366 +1 -1.37217294 +1
C -7.10506085 +1 2.16427109 +1 4.94656446 +1
C -5.57512325 +1 2.13288321 +1 4.85467673 +1
C -5.09534772 +1 2.67826220 +1 3.49676401 +1
H -5.46084832 +1 3.68555846 +1 3.27328719 +1
H -5.36893528 +1 2.02867943 +1 2.65814611 +1
H -3.99641767 +1 2.74285267 +1 3.48336727 +1
I -8.11328879 +1 5.30268624 +1 7.10910629 +1
P -8.29478762 +1 3.85178157 +1 4.96426595 +1
C -9.55124590 +1 2.21048151 +1 5.09468478 +1
C -11.08105611 +1 2.24108423 +1 5.18951678 +1
C -4.93144697 +1 2.98689481 +1 5.96226657 +1
C -5.03789837 +1 0.69762650 +1 5.00336217 +1
C -11.69971800 +1 2.87622427 +1 3.93103111 +1
C -11.54844478 +1 3.05852417 +1 6.40807172 +1
C -11.65488199 +1 0.81945746 +1 5.33122047 +1
H -5.23009876 +1 2.69320232 +1 6.97361832 +1
H -5.47018016 +1 -0.00999958 +1 4.28958535 +1
H -11.33446947 +1 3.88755839 +1 3.72334309 +1
H -11.14157482 +1 2.70390833 +1 7.36102101 +1
H -11.35882703 +1 0.14197136 +1 4.52415641 +1
H -5.13364074 +1 4.05735766 +1 5.84882564 +1
H -5.18043897 +1 0.28876788 +1 6.00962352 +1
H -11.54367120 +1 2.27434413 +1 3.02982901 +1
H -11.31170347 +1 4.12402192 +1 6.32101270 +1
H -11.39057420 +1 0.34278949 +1 6.28091232 +1
H -3.83582467 +1 2.88228634 +1 5.92641805 +1
H -3.94987304 +1 0.68608685 +1 4.82953198 +1
H -12.79042772 +1 2.96147885 +1 4.05356794 +1
H -12.64347405 +1 2.99666887 +1 6.50138337 +1
H -12.75438741 +1 0.85734316 +1 5.31056771 +1
I -8.55914983 +1 2.44332440 +1 1.26916669 +1
I -8.29783056 +1 -1.19575980 +1 6.65836348 +1
P -8.25718137 +1 1.39478483 +1 6.48394330 +1
P -8.43238358 +1 1.31304572 +1 3.60357301 +1
Tv 15.21177796 +1 -0.35073014 +1 -0.89351769 +1
Tv -0.01689106 +1 7.83271222 +1 -3.39166906 +1
Tv -0.47094529 +1 -6.85762464 +1 -5.07380847 +1