SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 16:09:44 2021
No. of days remaining = 364
Empirical Formula: C24 H48 N8 O4 Cr4 F20 = 108 atoms
MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
o-Phenylene-di-ammonium aqua-pentafluoro-chromium(iii) (YASHOP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1743.45514 KCAL/MOL = -7294.61632 KJ/MOL
H.o.F. per unit cell = -435.86379 KCAL, for 4 unit cells, unit cell = C6 H12 N2 O1 Cr1 F5
TOTAL ENERGY = -16681.93633 EV
ELECTRONIC ENERGY = -50183084.60152 EV
CORE-CORE REPULSION = 50166402.66520 EV
VOLUME OF UNIT CELL = 1028.819 CUBIC ANGSTROMS
DENSITY = 1.776 GRAMS/CC
A = 6.293 ANGSTROMS
B = 19.002 ANGSTROMS
C = 8.619 ANGSTROMS
ALPHA = 90.501 DEGREES
BETA = 92.836 DEGREES
GAMMA = 91.588 DEGREES
GRADIENT NORM = 14.99327 = 1.44273 PER ATOM
(SZ) = 6.000000
(S**2) = 42.058207
NO. OF ALPHA ELECTRONS = 192
NO. OF BETA ELECTRONS = 180
IONIZATION POTENTIAL = 9.479439 EV
ALPHA SOMO LUMO (EV) = -9.479 -1.085
BETA SOMO LUMO (EV) = -10.441 -1.151
MOLECULAR WEIGHT = 1100.6464
Pressure required to constrain translation vectors
Tv( 109) Pressure: 0.05 GPa
Tv( 110) Pressure: 0.41 GPa
Tv( 111) Pressure: 0.01 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 9 MINUTES AND 22.355 SECONDS
COMPUTATION TIME = 9 MINUTES AND 8.557 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) UHF MS=6 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
o-Phenylene-di-ammonium aqua-pentafluoro-chromium(iii) (YASHOP)
Cr 0.25978413 +1 0.35587270 +1 -1.60995476 +1
F -13.83795651 +1 -3.60704201 +1 1.50848338 +1
F -15.39983379 +1 -2.11344503 +1 1.62177444 +1
F -14.36097789 +1 -0.39001812 +1 0.99634528 +1
F -12.59138808 +1 -2.94253022 +1 -0.16690320 +1
F -13.43889602 +1 -1.09219994 +1 -0.78595826 +1
O -11.58235754 +1 -0.24116055 +1 2.11076059 +1
H -10.76729446 +1 -0.01093472 +1 2.59081419 +1
H -12.06611644 +1 0.59709192 +1 2.04458239 +1
Cr -13.91624591 +1 -2.09079331 +1 0.62943729 +1
F -1.25838498 +1 1.08442363 +1 -1.07129707 +1
F 2.02668489 +1 0.43187234 +1 -1.85617768 +1
F 0.71250557 +1 1.99366032 +1 -1.12842386 +1
F -1.07773517 +1 -0.67186373 +1 -2.26298283 +1
F 0.84434635 +1 -1.32622334 +1 -1.66056483 +1
O -0.68192625 +1 -0.24496125 +1 1.47357450 +1
H -1.25631741 +1 -0.03050441 +1 2.23164335 +1
H -0.10951678 +1 -0.95006378 +1 1.81615470 +1
Cr -8.71551137 +1 2.89965460 +1 1.45925949 +1
F -10.21264725 +1 2.07999017 +1 1.93313193 +1
F -7.14937905 +1 2.93125149 +1 0.59264745 +1
F -8.57473755 +1 1.29357197 +1 0.74135176 +1
F -9.44395772 +1 3.86516538 +1 2.81079918 +1
F -8.30796529 +1 4.61055435 +1 1.20410683 +1
O -11.25399761 +1 3.59361507 +1 -0.51481191 +1
H -12.16392401 +1 3.41074005 +1 -0.81159588 +1
H -10.93878967 +1 4.25241043 +1 -1.15352276 +1
Cr -3.10106258 +1 5.80379193 +1 2.23490613 +1
F -3.45645786 +1 7.15571255 +1 1.16382750 +1
F -4.87125781 +1 5.98539927 +1 2.27452980 +1
F -3.80489212 +1 4.25479080 +1 2.81309710 +1
F -1.51924274 +1 6.43845135 +1 1.72918783 +1
F -1.82589730 +1 4.92388686 +1 3.16039493 +1
O -1.62925468 +1 3.82116014 +1 -0.64197821 +1
H -0.89601363 +1 3.81664270 +1 -1.28185413 +1
H -2.15753161 +1 3.04557853 +1 -0.89701704 +1
C 5.20673825 +1 4.60045984 +1 -3.48514975 +1
C 4.18631658 +1 5.51637866 +1 -3.18437900 +1
C 3.26004877 +1 5.22363761 +1 -2.17533201 +1
C 3.36729097 +1 4.04208598 +1 -1.45059679 +1
C 4.40151405 +1 3.14830967 +1 -1.72184052 +1
C 5.31006339 +1 3.42309287 +1 -2.73822125 +1
N 6.20717408 +1 4.77409253 +1 -4.56236656 +1
N 3.95143090 +1 6.78596392 +1 -3.90889976 +1
H 2.44230818 +1 5.91847878 +1 -1.95208733 +1
H 2.62903961 +1 3.82048123 +1 -0.67690578 +1
H 4.50114976 +1 2.22591960 +1 -1.14458142 +1
H 6.09982399 +1 2.69905246 +1 -2.95448427 +1
H 6.02018720 +1 5.60498240 +1 -5.15393629 +1
H 7.16447334 +1 4.87082176 +1 -4.15708800 +1
H 6.24502499 +1 3.92199604 +1 -5.18927361 +1
H 3.02687790 +1 6.75581209 +1 -4.39724250 +1
H 4.69522959 +1 6.97611816 +1 -4.61388253 +1
H 3.90021047 +1 7.59150677 +1 -3.24894083 +1
C -0.65897489 +1 1.58385490 +1 -4.15184708 +1
C 0.48819086 +1 0.80410680 +1 -4.36470137 +1
C 1.75329870 +1 1.40616636 +1 -4.30528593 +1
C 1.87427039 +1 2.76746093 +1 -4.04938540 +1
C 0.73458595 +1 3.53940416 +1 -3.83032353 +1
C -0.52210954 +1 2.94892243 +1 -3.87388400 +1
N -2.05067782 +1 1.08625391 +1 -4.23715285 +1
N 0.47462260 +1 -0.63666028 +1 -4.72871941 +1
H 2.66289582 +1 0.82130291 +1 -4.47132051 +1
H 2.86460263 +1 3.23270496 +1 -4.04469595 +1
H 0.83085435 +1 4.61238958 +1 -3.64305184 +1
H -1.40932113 +1 3.56687529 +1 -3.71268761 +1
H -2.10905018 +1 0.07227165 +1 -4.47115004 +1
H -2.53824292 +1 1.22821834 +1 -3.32745564 +1
H -2.58735889 +1 1.62472702 +1 -4.97124808 +1
H -0.49199711 +1 -1.01698062 +1 -4.79356488 +1
H 1.00307069 +1 -1.19245306 +1 -4.01630538 +1
H 0.96953901 +1 -0.78092345 +1 -5.63127788 +1
C -8.13796407 +1 1.66794661 +1 4.10842002 +1
C -7.04594537 +1 2.37512418 +1 3.58081533 +1
C -6.13155739 +1 1.71186435 +1 2.74838027 +1
C -6.32659228 +1 0.37612076 +1 2.41407608 +1
C -7.44069180 +1 -0.31000870 +1 2.89811624 +1
C -8.33408784 +1 0.32940413 +1 3.74861274 +1
N -9.13759404 +1 2.22915047 +1 5.04535431 +1
N -6.73683455 +1 3.80058068 +1 3.86929542 +1
H -5.25437045 +1 2.23707674 +1 2.35433000 +1
H -5.60064593 +1 -0.13809997 +1 1.77647592 +1
H -7.60527974 +1 -1.35383366 +1 2.61591517 +1
H -9.18754229 +1 -0.22587903 +1 4.14420236 +1
H -8.96251488 +1 3.23002499 +1 5.27348844 +1
H -10.08841233 +1 2.17984244 +1 4.62091149 +1
H -9.16321105 +1 1.68378733 +1 5.94204845 +1
H -5.80919117 +1 3.87894179 +1 4.33536692 +1
H -7.46511776 +1 4.24578908 +1 4.46405477 +1
H -6.66423051 +1 4.34355615 +1 2.97602903 +1
C -3.96221605 +1 -1.90108486 +1 0.00321193 +1
C -4.96439439 +1 -2.74893299 +1 0.50102298 +1
C -6.31335887 +1 -2.44128472 +1 0.27386884 +1
C -6.65885390 +1 -1.29998931 +1 -0.44215398 +1
C -5.66366927 +1 -0.44173606 +1 -0.90860884 +1
C -4.32406657 +1 -0.74146841 +1 -0.69061698 +1
N -2.50638890 +1 -2.12240627 +1 0.14710140 +1
N -4.72479332 +1 -3.93985656 +1 1.35303855 +1
H -7.10445196 +1 -3.09203660 +1 0.66682486 +1
H -7.71314647 +1 -1.07579983 +1 -0.62650371 +1
H -5.93023304 +1 0.47418457 +1 -1.44127737 +1
H -3.55200464 +1 -0.05909440 +1 -1.05958543 +1
H -2.27043181 +1 -2.99168581 +1 0.66348516 +1
H -2.06565115 +1 -2.18800847 +1 -0.79514021 +1
H -2.03859818 +1 -1.30834511 +1 0.63539687 +1
H -5.24351663 +1 -3.83482742 +1 2.25849266 +1
H -3.71792225 +1 -4.07607170 +1 1.56039360 +1
H -5.09886440 +1 -4.80692023 +1 0.90971337 +1
Tv 1.88369530 +1 1.50423139 +1 5.81249256 +1
Tv 17.95112501 +1 -0.81096503 +1 -6.17776625 +1
Tv 0.11888254 +1 -8.45116900 +1 1.68685270 +1