SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:52:44 2021
No. of days remaining = 364
Empirical Formula: As24 I72 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(iii) iodide (AsI3)
h=-13.9 hr=scribd
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -711.51340 KCAL/MOL = -2976.97208 KJ/MOL
H.o.F. per unit cell = -29.64639 KCAL, for 24 unit cells, unit cell = As1 I3
TOTAL ENERGY = -19233.92112 EV
ELECTRONIC ENERGY = -49153483.60230 EV
CORE-CORE REPULSION = 49134249.68118 EV
VOLUME OF UNIT CELL = 1034.511 CUBIC ANGSTROMS
DENSITY = 4.388 GRAMS/CC
A = 7.142 ANGSTROMS
B = 7.144 ANGSTROMS
C = 23.427 ANGSTROMS
ALPHA = 90.102 DEGREES
BETA = 89.758 DEGREES
GAMMA = 120.060 DEGREES
VOLUME OF CLUSTER = 4138.04372 ANGSTROMS**3 = 2491.986 CM**3/MOLE
GRADIENT NORM = 14.49577 = 1.47947 PER ATOM
NO. OF FILLED LEVELS = 312
IONIZATION POTENTIAL = 8.693471 EV
HOMO LUMO ENERGIES (EV) = -8.693 -2.205
MOLECULAR WEIGHT = 10935.2424
Pressure required to constrain translation vectors
Tv( 97) Pressure: -0.16 GPa
Tv( 98) Pressure: -0.22 GPa
Tv( 99) Pressure: 0.14 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 35 MINUTES AND 2.734 SECONDS
COMPUTATION TIME = 34 MINUTES AND 45.435 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(iii) iodide (AsI3)
h=-13.9 hr=scribd
As 0.96210668 +1 -0.00205793 +1 -0.02568717 +1
As -9.30846659 +1 0.01786337 +1 0.01494724 +1
As -6.89127086 +1 -2.08753743 +1 3.53621521 +1
As 6.31213562 +1 -2.03537662 +1 3.58674303 +1
As -14.64922371 +1 -4.16346880 +1 -0.07971432 +1
As -1.47220063 +1 -4.09585266 +1 -0.01109098 +1
I -5.94236544 +1 -0.13597078 +1 4.67605535 +1
I -5.91286416 +1 -2.08611734 +1 1.28672760 +1
I -5.93252970 +1 -4.04015208 +1 4.67370320 +1
I -2.42507468 +1 -6.05199610 +1 -1.14417198 +1
I -2.44776787 +1 -4.09574739 +1 2.23994593 +1
I -2.42579165 +1 -2.14612203 +1 -1.15301185 +1
I -13.69717285 +1 -2.21041543 +1 1.05894401 +1
I -13.66824590 +1 -4.16476566 +1 -2.32891748 +1
I -13.69707440 +1 -6.11628453 +1 1.06018494 +1
I -10.20725041 +1 -1.96007542 +1 -1.12613223 +1
I -10.28788322 +1 -0.00267227 +1 2.26454543 +1
I -10.31115502 +1 1.94239619 +1 -1.12576906 +1
I 1.88801268 +1 1.95642350 +1 1.12268073 +1
I 1.96257870 +1 0.00694219 +1 -2.26595310 +1
I 1.91906812 +1 -1.95105986 +1 1.11789139 +1
I 5.37039223 +1 -3.99664634 +1 2.45450794 +1
I 5.32449773 +1 -2.03286762 +1 5.83319246 +1
I 5.36376998 +1 -0.08425210 +1 2.44263134 +1
As 1.02001008 +1 0.02832170 +1 -7.15887705 +1
As -9.23344043 +1 0.03031242 +1 -7.13783383 +1
As -6.84001245 +1 -2.06621809 +1 -3.61559089 +1
As 6.38912964 +1 -2.01530183 +1 -3.56810324 +1
As -14.58219612 +1 -4.14723138 +1 -7.22605740 +1
As -1.38983506 +1 -4.09066754 +1 -7.16236822 +1
I -5.92718058 +1 -0.09434113 +1 -2.47553386 +1
I -5.81974351 +1 -2.06120357 +1 -5.84533835 +1
I -5.89185816 +1 -4.01016631 +1 -2.45745803 +1
I -2.34970901 +1 -6.04326284 +1 -8.29109132 +1
I -2.38623984 +1 -4.08144932 +1 -4.92023236 +1
I -2.31715067 +1 -2.12945414 +1 -8.30919101 +1
I -13.63898263 +1 -2.18982805 +1 -6.08835928 +1
I -13.60318847 +1 -4.12949477 +1 -9.47699478 +1
I -13.61316443 +1 -6.10396231 +1 -6.10518410 +1
I -10.14285066 +1 -1.93663804 +1 -8.28908242 +1
I -10.22370885 +1 0.00152967 +1 -4.89094252 +1
I -10.22751651 +1 1.97273406 +1 -8.25977116 +1
I 1.97594568 +1 1.98307581 +1 -6.03052085 +1
I 1.99491625 +1 0.02267356 +1 -9.40980620 +1
I 1.96800461 +1 -1.92781621 +1 -6.02057364 +1
I 5.42154095 +1 -3.97336978 +1 -4.67900871 +1
I 5.41267956 +1 -1.99192616 +1 -1.31738578 +1
I 5.45348894 +1 -0.05933340 +1 -4.71589576 +1
As 0.87979999 +1 6.16819305 +1 3.58113054 +1
As -9.33279047 +1 6.18145123 +1 3.60300597 +1
As -6.95492612 +1 4.07068648 +1 7.14117058 +1
As 6.25468813 +1 4.14841300 +1 7.21473562 +1
As -14.73642418 +1 2.02049575 +1 3.54364142 +1
As -1.50678380 +1 2.08372913 +1 3.60798181 +1
I -6.01276792 +1 6.02692156 +1 8.28352914 +1
I -5.98691382 +1 4.08600503 +1 4.88658372 +1
I -5.96904325 +1 2.12671342 +1 8.26828235 +1
I -2.43719830 +1 0.12168609 +1 2.46496096 +1
I -2.48004812 +1 2.07111573 +1 5.85877924 +1
I -2.49664125 +1 4.01887238 +1 2.46799552 +1
I -13.75923211 +1 3.97356520 +1 4.66004703 +1
I -13.76641202 +1 1.99125680 +1 1.29113924 +1
I -13.80614858 +1 0.06684174 +1 4.69709536 +1
I -10.26895137 +1 4.21336403 +1 2.47923516 +1
I -10.31336973 +1 6.19782036 +1 5.84973378 +1
I -10.28857680 +1 8.11676632 +1 2.43841288 +1
I 1.79632584 +1 8.13324573 +1 4.72802757 +1
I 1.86489156 +1 6.18660923 +1 1.33314483 +1
I 1.87099833 +1 4.23160930 +1 4.71551144 +1
I 5.32906646 +1 2.18710831 +1 6.06539987 +1
I 5.25213848 +1 4.14270965 +1 9.45388143 +1
I 5.29558285 +1 6.09291594 +1 6.06922931 +1
As 0.93787453 +1 6.21099604 +1 -3.55571252 +1
As -9.25335191 +1 6.19646203 +1 -3.55132940 +1
As -6.90373380 +1 4.09213216 +1 -0.01452084 +1
As 6.33346805 +1 4.17950627 +1 0.05017490 +1
As -14.67099716 +1 2.04651071 +1 -3.60600812 +1
As -1.42811335 +1 2.08023290 +1 -3.54505639 +1
I -5.99727711 +1 6.06660257 +1 1.12863014 +1
I -5.88947413 +1 4.10981984 +1 -2.24847341 +1
I -5.93091852 +1 2.15521352 +1 1.13498066 +1
I -2.36965926 +1 0.12459394 +1 -4.68347116 +1
I -2.42505856 +1 2.08588808 +1 -1.30265003 +1
I -2.38032003 +1 4.03197939 +1 -4.69047944 +1
I -13.69644036 +1 3.99818176 +1 -2.48738670 +1
I -13.69557729 +1 2.02938944 +1 -5.85672951 +1
I -13.73468811 +1 0.08350846 +1 -2.46924034 +1
I -10.20007781 +1 4.23640006 +1 -4.68226522 +1
I -10.23931878 +1 6.20156618 +1 -1.30507511 +1
I -10.20846582 +1 8.14583221 +1 -4.69327085 +1
I 1.89894984 +1 8.16335833 +1 -2.42558121 +1
I 1.89904642 +1 6.20767595 +1 -5.81331399 +1
I 1.90480083 +1 4.25919152 +1 -2.42413718 +1
I 5.38130888 +1 2.21709799 +1 -1.07171974 +1
I 5.35729209 +1 4.18911331 +1 2.30166633 +1
I 5.37295653 +1 6.12442398 +1 -1.09501499 +1
Tv 0.13504664 +1 0.04972205 +1 -14.28270451 +1
Tv -0.11177463 +1 12.34130249 +1 7.19924865 +1
Tv 23.42690815 +1 0.09230558 +1 0.12271764 +1