SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 13:49:46 2021
No. of days remaining = 365
Empirical Formula: I48 P16 = 64 atoms
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus(iii) triiodide (PI3) (ICSD 311)
h=-10.9 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -347.15133 KCAL/MOL = -1452.48116 KJ/MOL
H.o.F. per unit cell = -21.69696 KCAL, for 16 unit cells, unit cell = I3 P1
TOTAL ENERGY = -13572.08659 EV
ELECTRONIC ENERGY = -30626665.69868 EV
CORE-CORE REPULSION = 30613093.61209 EV
VOLUME OF UNIT CELL = 340.281 CUBIC ANGSTROMS
DENSITY = 4.018 GRAMS/CC
A = 7.443 ANGSTROMS
B = 7.233 ANGSTROMS
C = 7.250 ANGSTROMS
ALPHA = 119.323 DEGREES
BETA = 90.157 DEGREES
GAMMA = 89.752 DEGREES
VOLUME OF CLUSTER = 2722.25156 ANGSTROMS**3 = 1639.377 CM**3/MOLE
GRADIENT NORM = 88.73208 = 11.09151 PER ATOM
NO. OF FILLED LEVELS = 208
IONIZATION POTENTIAL = 8.581880 EV
HOMO LUMO ENERGIES (EV) = -8.582 -2.044
MOLECULAR WEIGHT = 6586.9962
Pressure required to constrain translation vectors
Tv( 65) Pressure: -0.26 GPa
Tv( 66) Pressure: 0.01 GPa
Tv( 67) Pressure: -0.02 GPa
SCF CALCULATIONS = 15
WALL-CLOCK TIME = 15 MINUTES AND 15.262 SECONDS
COMPUTATION TIME = 15 MINUTES AND 4.855 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Phosphorus(iii) triiodide (PI3) (ICSD 311)
h=-10.9 hr=crc
I 0.00322647 +1 -0.17385423 +1 -0.01363255 +1
I -7.02388951 +1 2.15253651 +1 0.82774265 +1
I 2.11744157 +1 3.23915626 +1 -0.06725928 +1
I -8.23556348 +1 5.31526169 +1 2.97283352 +1
I -1.23955288 +1 2.98372431 +1 2.12278945 +1
I -10.41205516 +1 1.91909458 +1 2.95954484 +1
P 0.80957596 +1 1.72148271 +1 1.43022011 +1
P -8.06526116 +1 2.82345551 +1 3.01532391 +1
I 3.87164585 +1 -2.58794628 +1 5.85932222 +1
I -3.15841857 +1 -0.24892882 +1 6.70917487 +1
I 5.99273833 +1 0.84039205 +1 5.82096606 +1
I -4.36897635 +1 2.89851730 +1 8.88183355 +1
I 2.62807552 +1 0.56262911 +1 8.00110194 +1
I -6.54630148 +1 -0.49808090 +1 8.84038019 +1
P 4.67589204 +1 -0.69969057 +1 7.31444788 +1
P -4.19905010 +1 0.40334255 +1 8.90321972 +1
I -4.57518116 +1 3.18264575 +1 4.38265612 +1
I -11.62023665 +1 5.50401981 +1 5.24748394 +1
I -2.47005990 +1 6.63369722 +1 4.39034035 +1
I -12.81571519 +1 8.68340064 +1 7.38655774 +1
I -5.86393904 +1 6.32876097 +1 6.52349267 +1
I -15.01232009 +1 5.31425715 +1 7.39311244 +1
P -3.79033955 +1 5.07631958 +1 5.84767678 +1
P -12.64949955 +1 6.18758236 +1 7.43673765 +1
I -0.70783083 +1 0.76868703 +1 10.26357524 +1
I -7.75755764 +1 3.10510960 +1 11.12619184 +1
I 1.39260623 +1 4.21990659 +1 10.27539699 +1
I -8.94937452 +1 6.26171505 +1 13.29809484 +1
I -1.99819734 +1 3.91052983 +1 12.40932444 +1
I -11.14776646 +1 2.89828881 +1 13.27342303 +1
P 0.07466901 +1 2.65932729 +1 11.73239570 +1
P -8.78489137 +1 3.76783512 +1 13.32280662 +1
I 5.81274025 +1 3.31899296 +1 -2.39414410 +1
I -1.17166470 +1 5.68186110 +1 -1.55708201 +1
I 7.94351123 +1 6.73126015 +1 -2.48804483 +1
I -2.44503542 +1 8.81295271 +1 0.57162542 +1
I 4.57222413 +1 6.51623951 +1 -0.29672285 +1
I -4.57517588 +1 5.39072461 +1 0.55184288 +1
P 6.62008727 +1 5.21787314 +1 -0.96402980 +1
P -2.25074306 +1 6.32541366 +1 0.62137078 +1
I 9.67829979 +1 0.89245311 +1 3.48555868 +1
I 2.69527267 +1 3.28366876 +1 4.32341225 +1
I 11.80060645 +1 4.30907908 +1 3.40514393 +1
I 1.42174488 +1 6.40249042 +1 6.48210457 +1
I 8.44667747 +1 4.09249160 +1 5.58816338 +1
I -0.71003147 +1 2.97751797 +1 6.42902765 +1
P 10.48485969 +1 2.80030184 +1 4.91947373 +1
P 1.62188018 +1 3.90721148 +1 6.50821154 +1
I 1.23890932 +1 6.66842291 +1 2.01426112 +1
I -5.77245353 +1 9.03388491 +1 2.86445764 +1
I 3.35560012 +1 10.11780395 +1 1.97137128 +1
I -7.02285992 +1 12.19771373 +1 4.98751162 +1
I -0.03306499 +1 9.86455235 +1 4.10530546 +1
I -9.16227180 +1 8.79147566 +1 4.98620218 +1
P 2.02352223 +1 8.57531481 +1 3.45122425 +1
P -6.83555853 +1 9.68401350 +1 5.04255431 +1
I 5.10479243 +1 4.25618114 +1 7.89479778 +1
I -1.90744908 +1 6.62953315 +1 8.74105096 +1
I 7.21778493 +1 7.70433163 +1 7.85771930 +1
I -3.15568776 +1 9.76127392 +1 10.89913384 +1
I 3.83181139 +1 7.44590212 +1 9.99166001 +1
I -5.31261420 +1 6.36913295 +1 10.86517901 +1
P 5.88801997 +1 6.16052561 +1 9.33680092 +1
P -2.97065327 +1 7.26540867 +1 10.93395616 +1
Tv 7.70151597 +1 -4.84268115 +1 11.78190825 +1
Tv -9.17463513 +1 6.80582905 +1 8.87378733 +1
Tv 11.73123908 +1 7.02156223 +1 -4.83261732 +1