SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 17:34:18 2021
No. of days remaining = 365
Empirical Formula: Re18 Cl54 = 72 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iii) trichloride (ReCl3) (ICSD 62222)
h=-63.1 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -584.52240 KCAL/MOL = -2445.64174 KJ/MOL
H.o.F. per unit cell = -32.47347 KCAL, for 18 unit cells, unit cell = Re1 Cl3
TOTAL ENERGY = -18468.82022 EV
ELECTRONIC ENERGY = -67266019.68743 EV
CORE-CORE REPULSION = 67247550.86721 EV
VOLUME OF UNIT CELL = 1687.415 CUBIC ANGSTROMS
DENSITY = 5.182 GRAMS/CC
A = 19.251 ANGSTROMS
B = 9.910 ANGSTROMS
C = 10.378 ANGSTROMS
ALPHA = 121.411 DEGREES
BETA = 90.834 DEGREES
GAMMA = 87.076 DEGREES
GRADIENT NORM = 18.76736 = 2.21175 PER ATOM
NO. OF FILLED LEVELS = 252
IONIZATION POTENTIAL = 9.141983 EV
HOMO LUMO ENERGIES (EV) = -9.142 -3.438
MOLECULAR WEIGHT = 5266.1880
Pressure required to constrain translation vectors
Tv( 73) Pressure: 0.09 GPa
Tv( 74) Pressure: 0.25 GPa
Tv( 75) Pressure: 0.50 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 40 MINUTES AND 48.238 SECONDS
COMPUTATION TIME = 40 MINUTES AND 8.922 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Rhenium(iii) trichloride (ReCl3) (ICSD 62222)
h=-63.1 hr=crc
Re 0.01188800 +1 -0.25551263 +1 -0.83398718 +1
Re 2.39706839 +1 -0.22048861 +1 -1.04989768 +1
Re 1.19617803 +1 1.76061997 +1 -0.46478180 +1
Re -2.51930360 +1 -1.99900032 +1 -2.06524616 +1
Re -4.90247714 +1 -2.12219049 +1 -2.26510906 +1
Re -3.60509230 +1 -4.06134022 +1 -2.63001548 +1
Re -4.82787500 +1 -2.95191213 +1 -12.83626540 +1
Re -2.58134849 +1 -3.05657857 +1 -13.78277638 +1
Re -3.61105775 +1 -0.95639542 +1 -13.43791288 +1
Re 1.75721173 +1 -4.47381651 +1 4.08354563 +1
Re -0.47135050 +1 -4.42016319 +1 3.34577589 +1
Re 0.36533591 +1 -6.49968907 +1 4.27631736 +1
Re 0.34719619 +1 -6.18721049 +1 -7.66077865 +1
Re 2.63934284 +1 -6.08094031 +1 -7.06791774 +1
Re 1.50881472 +1 -4.07235501 +1 -7.68143642 +1
Re 2.68011406 +1 0.94001495 +1 -9.05695519 +1
Re 0.35601264 +1 0.81167654 +1 -9.46428849 +1
Re 1.56951077 +1 -1.18335346 +1 -8.92474766 +1
Cl 4.35313419 +1 -2.89427716 +1 4.07026083 +1
Cl -2.69835428 +1 -2.92101956 +1 3.21966187 +1
Cl 5.33716026 +1 0.38745424 +1 3.40943621 +1
Cl 3.11703393 +1 1.76784791 +1 -6.90550503 +1
Cl -0.15662788 +1 1.23655679 +1 -7.14678074 +1
Cl 1.22511984 +1 -1.75179590 +1 -6.68339200 +1
Cl -0.05316963 +1 -7.09648247 +1 -9.77276014 +1
Cl 3.17785181 +1 -6.47044038 +1 -9.38388551 +1
Cl 2.05135182 +1 -3.45010239 +1 -9.89166478 +1
Cl -1.76279238 +1 -1.83953886 +1 0.13458938 +1
Cl 4.24816235 +1 -1.66776273 +1 -0.06091833 +1
Cl -3.73783069 +1 -4.82386691 +1 -0.37035416 +1
Cl -0.85773143 +1 -0.27269321 +1 -3.00515589 +1
Cl 3.04374953 +1 -0.22882189 +1 -3.28770422 +1
Cl 1.05448853 +1 2.50537037 +1 -2.73124449 +1
Cl 2.85244435 +1 -3.37048206 +1 -13.15751513 +1
Cl -0.19255559 +1 -4.26507747 +1 -13.69005673 +1
Cl 5.20112270 +1 2.03528101 +1 -12.92815443 +1
Cl -0.14952502 +1 0.85679971 +1 1.35414957 +1
Cl 1.30822672 +1 -1.60376922 +1 0.64048257 +1
Cl 2.80135554 +1 0.86924405 +1 1.11328004 +1
Cl -2.03020438 +1 -3.06973385 +1 -4.19193666 +1
Cl -3.70976849 +1 -0.71420713 +1 -3.76833034 +1
Cl -4.97080928 +1 -3.25540629 +1 -4.46217224 +1
Cl -4.51048553 +1 -3.36300359 +1 -10.66632060 +1
Cl -1.74339696 +1 -3.15765758 +1 -11.65021899 +1
Cl -2.83327765 +1 -0.43163053 +1 -11.38033326 +1
Cl 2.47759818 +1 -4.10720003 +1 1.92220306 +1
Cl -0.03549325 +1 -6.14184585 +1 1.80140966 +1
Cl 2.54590362 +1 -6.62761569 +1 3.28486385 +1
Cl -0.40771810 +1 -4.42915461 +1 -6.23472494 +1
Cl 1.02180510 +1 -6.81953739 +1 -5.39469275 +1
Cl 2.47871987 +1 -4.32339018 +1 -5.41837581 +1
Cl 3.32935098 +1 -0.72085721 +1 -10.65747115 +1
Cl 1.80084674 +1 1.63621806 +1 -11.23770474 +1
Cl 0.42397723 +1 -0.97389234 +1 -11.08317768 +1
Cl 3.47713884 +1 1.95581734 +1 -1.34703111 +1
Cl -1.19865109 +1 1.85261483 +1 -0.99805644 +1
Cl 1.15300368 +1 -2.07081057 +1 -2.06896728 +1
Cl 3.89906829 +1 -3.72010837 +1 -2.13141167 +1
Cl -1.30943569 +1 -4.09354232 +1 -1.72658289 +1
Cl 6.04393764 +1 0.34542019 +1 -1.05862830 +1
Cl -1.23707487 +1 -1.03088483 +1 -13.88894942 +1
Cl 3.98915283 +1 -0.63550500 +1 -14.04949172 +1
Cl -3.62822441 +1 -5.08669704 +1 -12.91673909 +1
Cl 2.85153973 +1 2.87494832 +1 3.76747555 +1
Cl -2.95202004 +1 2.53439887 +1 5.95577355 +1
Cl 0.62000460 +1 -2.33657217 +1 3.54823197 +1
Cl 3.94306353 +1 -4.12352108 +1 -7.75905871 +1
Cl -0.54820036 +1 -4.33910117 +1 -8.98719200 +1
Cl 6.53333249 +1 0.90262824 +1 -7.67570984 +1
Cl -0.84464818 +1 -1.16754496 +1 -8.63535197 +1
Cl 3.76445288 +1 -0.92476089 +1 -7.88499458 +1
Cl -3.51157216 +1 -6.17122008 +1 -8.88097756 +1
Tv -0.97796664 +1 0.23118699 +1 19.22470592 +1
Tv -9.89341269 +1 -0.57436480 +1 0.00982696 +1
Tv 4.88638782 +1 9.15589937 +1 -0.01284193 +1