SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 04:32:52 2021
No. of days remaining = 364
Empirical Formula: Sb16 Cl80 = 96 atoms
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(v) pentachloride (SbCl5) (ICSD 250363)
h=-107.7 hr=guess
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1889.54302 KCAL/MOL = -7905.84801 KJ/MOL
H.o.F. per unit cell = -118.09644 KCAL, for 16 unit cells, unit cell = Sb1 Cl5
TOTAL ENERGY = -23369.99884 EV
ELECTRONIC ENERGY = -56961593.92805 EV
CORE-CORE REPULSION = 56938223.92921 EV
VOLUME OF UNIT CELL = 565.646 CUBIC ANGSTROMS
DENSITY = 3.511 GRAMS/CC
A = 7.658 ANGSTROMS
B = 6.854 ANGSTROMS
C = 11.103 ANGSTROMS
ALPHA = 85.472 DEGREES
BETA = 101.391 DEGREES
GAMMA = 84.390 DEGREES
VOLUME OF CLUSTER = 2262.58287 ANGSTROMS**3 = 1362.558 CM**3/MOLE
GRADIENT NORM = 14.25240 = 1.45463 PER ATOM
NO. OF FILLED LEVELS = 320
IONIZATION POTENTIAL = 10.818310 EV
HOMO LUMO ENERGIES (EV) = -10.818 -4.102
MOLECULAR WEIGHT = 4784.2400
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.33 GPa
Tv( 98) Pressure: 0.24 GPa
Tv( 99) Pressure: 0.30 GPa
SCF CALCULATIONS = 22
WALL-CLOCK TIME = 54 MINUTES AND 8.623 SECONDS
COMPUTATION TIME = 53 MINUTES AND 38.701 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(2,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Antimony(v) pentachloride (SbCl5) (ICSD 250363)
h=-107.7 hr=guess
Sb 0.42141496 +1 0.34972189 +1 0.70564512 +1
Sb 5.81805398 +1 0.68690088 +1 0.17026978 +1
Cl 2.07940546 +1 1.91446139 +1 0.15921036 +1
Cl 7.54910360 +1 2.24528702 +1 -0.15613542 +1
Cl 4.15993592 +1 -0.88314576 +1 0.70058914 +1
Cl -1.29976544 +1 -1.20969778 +1 1.07666534 +1
Cl 1.30377032 +1 0.05029780 +1 2.79014648 +1
Cl 5.19679431 +1 1.97066583 +1 1.96476609 +1
Cl -1.15914123 +1 2.00438411 +1 0.59121613 +1
Cl 4.96515163 +1 0.98731983 +1 -1.92561859 +1
Cl 1.00687307 +1 -0.93273051 +1 -1.10042288 +1
Cl 7.39531256 +1 -0.96972124 +1 0.28489066 +1
Sb 4.50275571 +1 -4.19413171 +1 3.50441624 +1
Sb 5.22558354 +1 -0.23942145 +1 6.37077862 +1
Cl 6.17837261 +1 -2.63397738 +1 3.00080098 +1
Cl 6.98271863 +1 1.29531891 +1 6.07165793 +1
Cl 3.54491826 +1 -1.80380525 +1 6.84799272 +1
Cl 2.75323498 +1 -5.73152368 +1 3.84042320 +1
Cl 5.37675188 +1 -4.56460553 +1 5.58024788 +1
Cl 4.62175843 +1 1.02190504 +1 8.18470773 +1
Cl 2.94555437 +1 -2.51610234 +1 3.39801082 +1
Cl 4.38258980 +1 0.14121007 +1 4.28407459 +1
Cl 5.08649524 +1 -5.44657812 +1 1.67827272 +1
Cl 6.78030456 +1 -1.91871004 +1 6.49046833 +1
Sb -4.75839109 +1 -5.30344793 +1 1.18069696 +1
Sb 0.66333834 +1 -4.95871905 +1 0.63300381 +1
Cl -3.08568623 +1 -3.74515867 +1 0.65723028 +1
Cl 2.38722503 +1 -3.39480981 +1 0.28293895 +1
Cl -0.99980715 +1 -6.51704576 +1 1.18310803 +1
Cl -6.50142107 +1 -6.85187164 +1 1.50041239 +1
Cl -3.91225530 +1 -5.63230295 +1 3.27540938 +1
Cl 0.08423119 +1 -3.69561791 +1 2.45750583 +1
Cl -6.32658812 +1 -3.63546079 +1 1.08773276 +1
Cl -0.20740523 +1 -4.64810756 +1 -1.45473992 +1
Cl -4.17174034 +1 -6.58079331 +1 -0.63001402 +1
Cl 2.23114270 +1 -6.62735238 +1 0.71443331 +1
Sb -0.64836252 +1 -9.85823183 +1 3.98517439 +1
Sb 0.04746292 +1 -5.87135742 +1 6.83920963 +1
Cl 1.00692979 +1 -8.27435136 +1 3.48332692 +1
Cl 1.77055111 +1 -4.31287731 +1 6.47744267 +1
Cl -1.60869767 +1 -7.44668610 +1 7.36147398 +1
Cl -2.38897345 +1 -11.40799710 +1 4.30636617 +1
Cl 0.20794026 +1 -10.19263439 +1 6.07446253 +1
Cl -0.55284709 +1 -4.59469292 +1 8.64507407 +1
Cl -2.22861495 +1 -8.20448240 +1 3.83991382 +1
Cl -0.83757822 +1 -5.54567191 +1 4.75920970 +1
Cl -0.02806509 +1 -11.13265046 +1 2.18575324 +1
Cl 1.62597863 +1 -7.52671209 +1 6.98744187 +1
Sb -4.30818475 +1 4.00137873 +1 4.04974746 +1
Sb 1.11273867 +1 4.34901062 +1 3.56580585 +1
Cl -2.65424555 +1 5.56817464 +1 3.50128363 +1
Cl 2.84775268 +1 5.90362968 +1 3.23356229 +1
Cl -0.54045949 +1 2.77549805 +1 4.10343406 +1
Cl -6.03560902 +1 2.44589046 +1 4.41516056 +1
Cl -3.42823878 +1 3.69396127 +1 6.13300847 +1
Cl 0.47961027 +1 5.65008199 +1 5.34295074 +1
Cl -5.89483106 +1 5.65251403 +1 3.93914942 +1
Cl 0.24485734 +1 4.66351385 +1 1.47866330 +1
Cl -3.70058107 +1 2.70461708 +1 2.25982173 +1
Cl 2.70032106 +1 2.69905506 +1 3.68812703 +1
Sb -0.19438212 +1 -0.54647962 +1 6.89569344 +1
Sb 0.48744763 +1 3.43977128 +1 9.73502465 +1
Cl 1.47534429 +1 1.01462303 +1 6.37968791 +1
Cl 2.23576822 +1 4.98512407 +1 9.42501159 +1
Cl -1.18259717 +1 1.87379451 +1 10.23773898 +1
Cl -1.92445305 +1 -2.10136011 +1 7.24752798 +1
Cl 0.67849537 +1 -0.88675528 +1 8.97772381 +1
Cl -0.12351783 +1 4.71384647 +1 11.53922595 +1
Cl -1.76578884 +1 1.11977518 +1 6.78628802 +1
Cl -0.35773234 +1 3.78875758 +1 7.64364742 +1
Cl 0.40379818 +1 -1.81344171 +1 5.08181139 +1
Cl 2.05445968 +1 1.76999103 +1 9.83060487 +1
Sb -9.48693472 +1 -1.64638196 +1 4.51721322 +1
Sb -4.04213719 +1 -1.30118419 +1 4.03623292 +1
Cl -7.81486967 +1 -0.09238487 +1 3.98767932 +1
Cl -2.31083697 +1 0.25168006 +1 3.67669046 +1
Cl -5.70409589 +1 -2.85460314 +1 4.59533039 +1
Cl -11.23843802 +1 -3.18546163 +1 4.83915042 +1
Cl -8.63857210 +1 -1.98368428 +1 6.60936234 +1
Cl -4.62399302 +1 -0.01557409 +1 5.84294898 +1
Cl -11.05789497 +1 0.02091712 +1 4.43102282 +1
Cl -4.93450745 +1 -0.97501436 +1 1.96046048 +1
Cl -8.89170992 +1 -2.93981692 +1 2.71985048 +1
Cl -2.46773650 +1 -2.96544469 +1 4.12707404 +1
Sb -5.34823050 +1 -6.21061880 +1 7.37556930 +1
Sb -4.68902318 +1 -2.18908335 +1 10.19721509 +1
Cl -3.69968628 +1 -4.62363256 +1 6.86016153 +1
Cl -2.97482407 +1 -0.62296816 +1 9.82972019 +1
Cl -6.33179470 +1 -3.76979713 +1 10.74615059 +1
Cl -7.07081493 +1 -7.77432468 +1 7.71050665 +1
Cl -4.48994513 +1 -6.51256400 +1 9.46927245 +1
Cl -5.30118997 +1 -0.90058542 +1 11.99085848 +1
Cl -6.94168165 +1 -4.56721938 +1 7.22894129 +1
Cl -5.57502272 +1 -1.89781823 +1 8.11313319 +1
Cl -4.71163341 +1 -7.49810639 +1 5.58991854 +1
Cl -3.09781812 +1 -3.83520113 +1 10.32390684 +1
Tv -10.31071620 +1 -11.29024388 +1 0.89343698 +1
Tv -9.41708690 +1 7.31699784 +1 6.75836377 +1
Tv -3.50141553 +1 5.45933491 +1 -9.01181156 +1