SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 19:31:12 2021
No. of days remaining = 365
Empirical Formula: Si20 Br40 = 60 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon(ii) bromide (SiBr2)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1468.18330 KCAL/MOL = -6142.87892 KJ/MOL
H.o.F. per unit cell = -73.40916 KCAL, for 20 unit cells, unit cell = Si1 Br2
TOTAL ENERGY = -10993.05357 EV
ELECTRONIC ENERGY = -28266767.05992 EV
CORE-CORE REPULSION = 28255774.00634 EV
VOLUME OF UNIT CELL = 1536.992 CUBIC ANGSTROMS
DENSITY = 4.060 GRAMS/CC
A = 12.221 ANGSTROMS
B = 9.355 ANGSTROMS
C = 13.596 ANGSTROMS
ALPHA = 90.026 DEGREES
BETA = 90.076 DEGREES
GAMMA = 98.593 DEGREES
GRADIENT NORM = 4.78909 = 0.61827 PER ATOM
NO. OF FILLED LEVELS = 180
IONIZATION POTENTIAL = 9.447303 EV
HOMO LUMO ENERGIES (EV) = -9.447 -2.271
MOLECULAR WEIGHT = 3757.8700
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.04 GPa
Tv( 62) Pressure: 0.04 GPa
Tv( 63) Pressure: 0.09 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 22 MINUTES AND 0.914 SECONDS
COMPUTATION TIME = 21 MINUTES AND 38.615 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Silicon(ii) bromide (SiBr2)
Si -0.13874220 +1 -0.17906220 +1 0.01139033 +1
Si -8.37077540 +1 -6.60516577 +1 0.13955807 +1
Si -3.84488352 +1 -2.95211274 +1 -6.18919357 +1
Si -7.02524381 +1 2.24398418 +1 2.74805454 +1
Si -0.40423779 +1 -0.42581019 +1 3.48626912 +1
Si -7.77009087 +1 -4.57978302 +1 0.91662016 +1
Si -4.57370899 +1 -4.92897119 +1 -6.98127346 +1
Si -7.62443623 +1 0.22039712 +1 1.96695769 +1
Si -0.68374609 +1 1.01824652 +1 1.80433481 +1
Si -7.11209351 +1 -4.93912466 +1 3.02122971 +1
Si -4.29755175 +1 -6.37275388 +1 -5.29862990 +1
Si -8.28404239 +1 0.58231452 +1 -0.13696486 +1
Si -8.55266546 +1 -6.46620589 +1 3.75717057 +1
Si -4.85289651 +1 -5.17556095 +1 -3.50970968 +1
Si -6.84128503 +1 2.10811107 +1 -0.86957598 +1
Si -1.06015558 +1 -2.17392053 +1 0.45705500 +1
Si -8.76903402 +1 -7.82461620 +1 1.98629310 +1
Si -3.93424180 +1 -3.17878965 +1 -3.95329607 +1
Si -6.61931754 +1 3.46330381 +1 0.90227497 +1
Br -3.20531784 +1 -2.73952803 +1 3.29153723 +1
Br -6.71958528 +1 -7.50651246 +1 -0.95170754 +1
Br -1.78318784 +1 -2.59761889 +1 -6.78189624 +1
Br -8.67401611 +1 3.14907721 +1 3.83964789 +1
Br 0.19594482 +1 -3.99864147 +1 3.29650321 +1
Br -10.18912287 +1 -6.45645777 +1 -1.03836345 +1
Br -5.19427572 +1 -1.35863016 +1 -6.78828036 +1
Br -5.20609538 +1 2.09128686 +1 3.92458586 +1
Br 1.74293587 +1 -0.61344366 +1 3.77998635 +1
Br -9.56656684 +1 -3.36135918 +1 1.02500118 +1
Br -6.72031292 +1 -4.74307565 +1 -7.28348391 +1
Br -5.82675474 +1 -0.99687893 +1 1.85336724 +1
Br -1.57418474 +1 0.19831583 +1 5.19820018 +1
Br -6.12594721 +1 -3.78928870 +1 -0.25042107 +1
Br -3.39880310 +1 -5.55877573 +1 -8.68643587 +1
Br -9.26795091 +1 -0.57880691 +1 3.12792236 +1
Br -2.83111036 +1 1.33945332 +1 1.62653230 +1
Br -5.20749905 +1 -5.98799715 +1 2.88577544 +1
Br -2.15089425 +1 -6.68848886 +1 -5.10597285 +1
Br -10.18988804 +1 1.62773319 +1 -0.00583797 +1
Br 0.53574291 +1 2.79831379 +1 1.97380720 +1
Br -7.13146556 +1 -3.17022152 +1 4.26706982 +1
Br -5.51272553 +1 -8.15538139 +1 -5.47466886 +1
Br -8.25419643 +1 -1.18657715 +1 -1.38297846 +1
Br 2.01623584 +1 -0.44100385 +1 -0.10048422 +1
Br -10.48553917 +1 -5.55501142 +1 4.15669363 +1
Br -7.00793660 +1 -4.91696782 +1 -3.40379308 +1
Br -4.91189152 +1 1.18865158 +1 -1.26635096 +1
Br -1.18909244 +1 0.63342895 +1 -1.70626478 +1
Br -7.59426249 +1 -7.61754770 +1 5.32949867 +1
Br -3.81287051 +1 -5.98952961 +1 -1.78696950 +1
Br -7.78922725 +1 3.26152577 +1 -2.44513495 +1
Br -3.11568630 +1 -2.08442305 +1 -0.24902855 +1
Br -7.16744010 +1 -9.29016610 +1 2.13733139 +1
Br -1.87963202 +1 -3.27116884 +1 -3.24525842 +1
Br -8.21494107 +1 4.93424663 +1 0.74702786 +1
Br 0.19888059 +1 -3.68397807 +1 -0.44951441 +1
Br -10.78699863 +1 -8.60821520 +1 1.99483854 +1
Br -5.19683719 +1 -1.67049093 +1 -3.04735257 +1
Br -4.59812585 +1 4.23842733 +1 0.89226692 +1
Si -1.14294242 +1 -2.39863143 +1 2.69309650 +1
Tv 10.38542746 +1 -0.98982137 +1 -6.36503805 +1
Tv 2.82506081 +1 -4.08429540 +1 7.92831491 +1
Tv 4.05121895 +1 12.07110935 +1 4.76772553 +1