SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 11:37:40 2021
No. of days remaining = 363
Empirical Formula: C6 H36 O36 Bi2 S6 F18 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3019.11679 KCAL/MOL = -12631.98465 KJ/MOL
H.o.F. per unit cell = -1509.55840 KCAL, for 2 unit cells, unit cell = C3 H18 O18 Bi1 S3 F9
TOTAL ENERGY = -21551.49097 EV
ELECTRONIC ENERGY = -66551584.29316 EV
CORE-CORE REPULSION = 66530032.80219 EV
VOLUME OF UNIT CELL = 1001.978 CUBIC ANGSTROMS
DENSITY = 2.712 GRAMS/CC
A = 12.727 ANGSTROMS
B = 12.911 ANGSTROMS
C = 7.115 ANGSTROMS
ALPHA = 89.904 DEGREES
BETA = 90.072 DEGREES
GAMMA = 121.015 DEGREES
GRADIENT NORM = 6.91365 = 0.67794 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 10.000097 EV
HOMO LUMO ENERGIES (EV) = -10.000 -0.574
MOLECULAR WEIGHT = 1636.6208
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.06 GPa
Tv( 106) Pressure: -0.06 GPa
Tv( 107) Pressure: -0.10 GPa
SCF CALCULATIONS = 42
WALL-CLOCK TIME = 17 MINUTES AND 11.941 SECONDS
COMPUTATION TIME = 17 MINUTES AND 2.557 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nona-aqua-bismuth(iii) tris(triflate) (ZEZTUT)
Bi -0.12282825 +1 0.30510198 +1 -0.11760622 +1
O 1.90132418 +1 -0.16280944 +1 -1.21243116 +1
O 0.17203567 +1 2.09664253 +1 -1.66224042 +1
H 1.91704012 +1 -0.47720571 +1 -2.14963771 +1
H 2.53936535 +1 0.59516031 +1 -1.24659540 +1
H 0.94653470 +1 2.68297097 +1 -1.44368255 +1
O 1.42115371 +1 -0.69956857 +1 1.29621668 +1
H 1.10056007 +1 -1.33746936 +1 1.97866017 +1
H 2.13585824 +1 -1.21468892 +1 0.84237574 +1
O 1.52361030 +1 1.83435210 +1 0.51601096 +1
H 1.30210820 +1 2.77221781 +1 0.74231876 +1
H 2.01871428 +1 1.55459584 +1 1.33075845 +1
O -1.91097207 +1 1.79321631 +1 -0.17968028 +1
H -1.74641501 +1 2.71482709 +1 0.15019722 +1
H -2.67293475 +1 1.51654682 +1 0.39296457 +1
O -1.61373865 +1 -0.11505301 +1 -1.85732969 +1
H -1.24544833 +1 -0.46143749 +1 -2.70770009 +1
H -2.15904555 +1 0.65291278 +1 -2.16195511 +1
O -2.10834018 +1 -0.71092316 +1 0.58956736 +1
H -2.07489129 +1 -1.35337522 +1 1.33820815 +1
H -2.56424530 +1 -1.22805031 +1 -0.12189208 +1
H -0.57602822 +1 2.74111510 +1 -1.63448543 +1
O 0.03230085 +1 -1.91568902 +1 -0.96700459 +1
H 0.93204391 +1 -2.17427522 +1 -1.30292774 +1
H -0.52279038 +1 -2.06583689 +1 -1.77132307 +1
O -0.59625561 +1 0.64683479 +1 2.21310111 +1
H 0.07081029 +1 0.26603181 +1 2.82705887 +1
H -1.44945852 +1 0.25857272 +1 2.51462075 +1
Bi -3.54839871 +1 7.62718837 +1 -1.29062079 +1
O -1.76268820 +1 6.13870306 +1 -1.22260057 +1
O -3.07780079 +1 7.28116547 +1 -3.62247581 +1
H -1.92882955 +1 5.21633176 +1 -1.54961761 +1
H -1.00026258 +1 6.41137688 +1 -1.79746386 +1
H -2.22361424 +1 7.66367911 +1 -3.92857680 +1
O -2.06024531 +1 8.05181442 +1 0.45278153 +1
H -2.43439872 +1 8.39369327 +1 1.30256224 +1
H -1.51506332 +1 7.28408070 +1 0.75789627 +1
O -1.56185071 +1 8.63185145 +1 -1.99866902 +1
H -1.59747536 +1 9.27156847 +1 -2.75083193 +1
H -1.10721449 +1 9.15621335 +1 -1.29101427 +1
O -5.09702380 +1 8.63382764 +1 -2.69864965 +1
H -4.77754004 +1 9.26957788 +1 -3.38438463 +1
H -5.81159803 +1 9.15053849 +1 -2.24709903 +1
O -5.19239339 +1 6.09723739 +1 -1.92041813 +1
H -4.97142377 +1 5.16072760 +1 -2.15316326 +1
H -5.68803810 +1 6.37995083 +1 -2.73476718 +1
O -5.57321561 +1 8.08702798 +1 -0.19656418 +1
H -5.59218788 +1 8.40174796 +1 0.74021572 +1
H -6.21139327 +1 7.32973256 +1 -0.16474487 +1
H -3.74264936 +1 7.66810287 +1 -4.23679314 +1
O -3.84801377 +1 5.84006606 +1 0.25781441 +1
H -3.09857482 +1 5.19697109 +1 0.23595286 +1
H -4.61934762 +1 5.25318576 +1 0.02965309 +1
O -3.71239219 +1 9.84656726 +1 -0.44192404 +1
H -3.16397452 +1 9.99373630 +1 0.36718361 +1
H -4.61554549 +1 10.10254187 +1 -0.11278963 +1
S 0.83673727 +1 -0.66078593 +1 -4.75615773 +1
F 0.64401410 +1 1.97864069 +1 -4.16037430 +1
F 1.97032329 +1 1.56296194 +1 -5.75161055 +1
O 1.97240835 +1 -0.78642299 +1 -3.82139815 +1
O 1.04496160 +1 -1.31459953 +1 -6.05324638 +1
C 0.83504208 +1 1.16235142 +1 -5.19011940 +1
O -0.48382589 +1 -0.86327591 +1 -4.16239713 +1
F -0.10894185 +1 1.48106245 +1 -6.06968890 +1
S -3.25970359 +1 3.10181143 +1 -3.06875243 +1
F -2.88843470 +1 4.93149059 +1 -5.03491786 +1
F -1.71116133 +1 3.18647399 +1 -5.25457255 +1
O -2.18894038 +1 3.73025598 +1 -2.29827246 +1
O -3.18200002 +1 1.63817773 +1 -3.14106263 +1
C -2.89496419 +1 3.61859301 +1 -4.83228801 +1
O -4.61088219 +1 3.63984452 +1 -2.82370293 +1
F -3.76243723 +1 3.12483681 +1 -5.70914442 +1
S 0.62217332 +1 7.10476849 +1 -3.99762064 +1
F 1.13350265 +1 6.34626850 +1 -6.54942215 +1
F 1.84267048 +1 4.97722947 +1 -5.10357065 +1
O 1.90112038 +1 7.83659809 +1 -3.99220777 +1
O 0.38367573 +1 6.27723815 +1 -2.81282042 +1
C 0.86120728 +1 5.83667516 +1 -5.35375206 +1
O -0.56139611 +1 7.84376299 +1 -4.46981732 +1
F -0.21602771 +1 5.07848341 +1 -5.52738269 +1
S -4.52542812 +1 8.58453023 +1 3.35026310 +1
F -4.40892940 +1 5.94134958 +1 2.75554513 +1
F -3.56391338 +1 6.43071397 +1 4.62723729 +1
O -3.20299474 +1 8.77867048 +1 2.75847254 +1
O -4.72788998 +1 9.24441756 +1 4.64530745 +1
C -4.54147973 +1 6.76281259 +1 3.79055851 +1
O -5.65700648 +1 8.71212925 +1 2.41142121 +1
F -5.65817041 +1 6.38361457 +1 4.40333615 +1
S -0.41349371 +1 4.82979334 +1 1.66156855 +1
F -0.79275235 +1 2.98537605 +1 3.60979087 +1
F 0.15611219 +1 4.75299323 +1 4.28610080 +1
O 0.93721671 +1 4.29561786 +1 1.40458939 +1
O -0.49549954 +1 6.29296675 +1 1.73513214 +1
C -0.75147248 +1 4.30066656 +1 3.42721854 +1
O -1.48914740 +1 4.20044926 +1 0.89911014 +1
F -1.90897921 +1 4.76018853 +1 3.89076817 +1
S -1.83558744 +1 -0.37267337 +1 -9.82904294 +1
F -2.21990174 +1 0.34913492 +1 -7.24315490 +1
F -1.05678965 +1 1.72459509 +1 -8.35100919 +1
O -0.65185656 +1 -1.11719298 +1 -9.36607739 +1
O -1.60007871 +1 0.45722887 +1 -11.01370183 +1
C -2.07422980 +1 0.87602042 +1 -8.45345769 +1
O -3.11811008 +1 -1.09897655 +1 -9.83949455 +1
F -3.14103310 +1 1.64675856 +1 -8.63213327 +1
Tv -2.45702522 +1 1.19436428 +1 12.43053807 +1
Tv 1.09184556 +1 -11.64030630 +1 -5.47697878 +1
Tv 6.98171729 +1 -0.00348342 +1 1.37116761 +1