SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:12:26 2021
No. of days remaining = 364
Empirical Formula: Sb24 I72 = 96 atoms
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(iii) iodide (SbI3)
H=-24 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -314.21656 KCAL/MOL = -1314.68208 KJ/MOL
H.o.F. per unit cell = -13.09236 KCAL, for 24 unit cells, unit cell = Sb1 I3
TOTAL ENERGY = -19092.64268 EV
ELECTRONIC ENERGY = -49100353.77067 EV
CORE-CORE REPULSION = 49081261.12799 EV
VOLUME OF UNIT CELL = 1105.730 CUBIC ANGSTROMS
DENSITY = 4.527 GRAMS/CC
A = 24.387 ANGSTROMS
B = 7.231 ANGSTROMS
C = 7.255 ANGSTROMS
ALPHA = 120.194 DEGREES
BETA = 89.626 DEGREES
GAMMA = 90.339 DEGREES
VOLUME OF CLUSTER = 4422.92033 ANGSTROMS**3 = 2663.543 CM**3/MOLE
GRADIENT NORM = 13.66418 = 1.39459 PER ATOM
NO. OF FILLED LEVELS = 312
IONIZATION POTENTIAL = 8.766119 EV
HOMO LUMO ENERGIES (EV) = -8.766 -1.503
MOLECULAR WEIGHT = 12059.1240
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.11 GPa
Tv( 98) Pressure: -0.00 GPa
Tv( 99) Pressure: -0.03 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 38 MINUTES AND 8.625 SECONDS
COMPUTATION TIME = 37 MINUTES AND 47.931 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(iii) iodide (SbI3)
H=-24 hr=crc
Sb 2.11589136 +1 0.26762598 +1 -0.25732834 +1
Sb -16.41344852 +1 -2.16338505 +1 3.75112124 +1
Sb -6.06939272 +1 -2.02358476 +1 -3.72536856 +1
Sb -0.20673662 +1 -3.96215340 +1 -0.22297310 +1
Sb -14.08975952 +1 2.04447132 +1 3.70477201 +1
I -4.85701621 +1 -4.11043604 +1 -4.99158602 +1
I -4.80923932 +1 -2.00225007 +1 -1.30556673 +1
I -4.96100189 +1 0.14192470 +1 -4.95719129 +1
I -1.41964127 +1 -1.87941695 +1 1.04801949 +1
I -1.49583311 +1 2.29444334 +1 0.98490365 +1
I -1.52735766 +1 0.10884129 +1 -2.62817700 +1
I -12.86749645 +1 -0.03367352 +1 2.43199541 +1
I -12.80333262 +1 -4.22718867 +1 2.48892079 +1
I -12.74002743 +1 -2.05976921 +1 6.09420984 +1
I -9.62105173 +1 -4.14359975 +1 -2.41629494 +1
I -9.67334992 +1 0.03659522 +1 -2.47102749 +1
I -9.71262199 +1 -2.15417762 +1 -6.06744938 +1
I 3.33152658 +1 -1.81633205 +1 -1.52557939 +1
I 3.37935120 +1 0.29492758 +1 2.16171736 +1
I 3.22854813 +1 2.43329880 +1 -1.48420984 +1
I -17.61797052 +1 -0.08267686 +1 5.03976942 +1
I -17.67866446 +1 -2.19992483 +1 1.33413804 +1
I -17.54222929 +1 -4.32278496 +1 4.97885108 +1
Sb -8.40365018 +1 -6.22898031 +1 -3.68103609 +1
Sb 1.90546048 +1 0.23752400 +1 -7.47926619 +1
Sb -16.60644765 +1 -2.20805847 +1 -3.46610329 +1
Sb -6.27478053 +1 -2.05482394 +1 -10.95793723 +1
Sb -0.40385854 +1 -3.99475105 +1 -7.45128705 +1
Sb -14.28584544 +1 2.02271339 +1 -3.51780272 +1
I -5.05918843 +1 -4.15262296 +1 -12.20260475 +1
I -5.01069923 +1 -2.03623018 +1 -8.54108763 +1
I -5.17400788 +1 0.12308263 +1 -12.17538035 +1
I -1.61536531 +1 -1.91487594 +1 -6.17821614 +1
I -1.68983798 +1 2.28306409 +1 -6.25656568 +1
I -1.70915729 +1 0.09364604 +1 -9.82960941 +1
I -13.08517154 +1 -0.07197756 +1 -4.78611821 +1
I -13.02648129 +1 -4.26712132 +1 -4.73035620 +1
I -12.98075290 +1 -2.08306306 +1 -1.14161782 +1
I -9.80973375 +1 -4.18115412 +1 -9.65119048 +1
I -9.86083239 +1 0.01464060 +1 -9.71392993 +1
I -9.88357789 +1 -2.17383918 +1 -13.28272040 +1
I 3.11441278 +1 -1.84953739 +1 -8.74428499 +1
I 3.18474008 +1 0.25501715 +1 -5.06992212 +1
I 2.99932544 +1 2.42066851 +1 -8.69351233 +1
I -17.79166154 +1 -0.10944770 +1 -2.19462923 +1
I -17.86691813 +1 -2.22321973 +1 -5.88351615 +1
I -17.73589767 +1 -4.37713242 +1 -2.25921985 +1
Sb -8.59926197 +1 -6.26622382 +1 -10.91869663 +1
Sb 2.10783720 +1 6.54626641 +1 3.38219211 +1
Sb -16.41038310 +1 4.11438552 +1 7.37724152 +1
Sb -6.07797693 +1 4.25703574 +1 -0.09276729 +1
Sb -0.21746291 +1 2.33266346 +1 3.39707239 +1
Sb -14.10470664 +1 8.33079370 +1 7.33177050 +1
I -4.88290505 +1 2.17615926 +1 -1.38565263 +1
I -4.82494362 +1 4.28520746 +1 2.33109722 +1
I -4.96288400 +1 6.41879988 +1 -1.32169778 +1
I -1.43131179 +1 4.41586041 +1 4.66458329 +1
I -1.49326605 +1 8.55700076 +1 4.61371990 +1
I -1.51842961 +1 6.39665733 +1 0.98868751 +1
I -12.90701107 +1 6.23839828 +1 6.06032103 +1
I -12.83485935 +1 2.06675968 +1 6.12527585 +1
I -12.72477760 +1 4.23580761 +1 9.72972013 +1
I -9.59445888 +1 2.15776173 +1 1.20714320 +1
I -9.65861185 +1 6.30402938 +1 1.13798491 +1
I -9.72479158 +1 4.14219522 +1 -2.45850320 +1
I 3.33233684 +1 4.47144200 +1 2.10831510 +1
I 3.37618787 +1 6.58083865 +1 5.79793332 +1
I 3.20410795 +1 8.70413591 +1 2.12683006 +1
I -17.62794480 +1 6.19147519 +1 8.65634934 +1
I -17.66815182 +1 4.08898021 +1 4.95678758 +1
I -17.52000566 +1 1.96064604 +1 8.62664378 +1
Sb -8.39699859 +1 0.06249118 +1 -0.06067213 +1
Sb 1.88996685 +1 6.50502265 +1 -3.83737113 +1
Sb -16.60482895 +1 4.06772578 +1 0.15652012 +1
Sb -6.29664861 +1 4.21426186 +1 -7.32610912 +1
Sb -0.42379360 +1 2.28886005 +1 -3.83845214 +1
Sb -14.30100714 +1 8.30294628 +1 0.09766441 +1
I -5.09182019 +1 2.12960349 +1 -8.59909493 +1
I -5.03132716 +1 4.24429008 +1 -4.90918009 +1
I -5.19269273 +1 6.39135832 +1 -8.53558113 +1
I -1.62941262 +1 4.37255745 +1 -2.56627503 +1
I -1.66892786 +1 8.55472023 +1 -2.62752429 +1
I -1.71130122 +1 6.37749866 +1 -6.20834532 +1
I -13.11024692 +1 6.19774560 +1 -1.15938769 +1
I -13.04333713 +1 2.02814543 +1 -1.09069865 +1
I -12.96433946 +1 4.21265863 +1 2.49198183 +1
I -9.79517229 +1 2.11204210 +1 -6.02984752 +1
I -9.84863362 +1 6.28444405 +1 -6.10390122 +1
I -9.91415965 +1 4.11383669 +1 -9.66754284 +1
I 3.11145028 +1 4.43175345 +1 -5.10925445 +1
I 3.17718428 +1 6.54223892 +1 -1.43294071 +1
I 2.96248047 +1 8.68634734 +1 -5.07151264 +1
I -17.79726049 +1 6.16383105 +1 1.42348633 +1
I -17.86537402 +1 4.06147298 +1 -2.25993472 +1
I -17.72044505 +1 1.90721217 +1 1.38706787 +1
Sb -8.60238805 +1 0.01088316 +1 -7.29302677 +1
Tv 24.37564433 +1 0.50604990 +1 -0.53691738 +1
Tv -0.40262715 +1 -0.06568681 +1 -14.45600699 +1
Tv -0.00681188 +1 12.57263047 +1 7.24330016 +1