SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 12:06:49 2021
No. of days remaining = 363
Empirical Formula: C6 H36 O36 La2 S6 F18 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3121.00441 KCAL/MOL = -13058.28246 KJ/MOL
H.o.F. per unit cell = -1560.50221 KCAL, for 2 unit cells, unit cell = C3 H18 O18 La1 S3 F9
TOTAL ENERGY = -21387.75863 EV
ELECTRONIC ENERGY = -65075296.49909 EV
CORE-CORE REPULSION = 65053908.74046 EV
VOLUME OF UNIT CELL = 1204.487 CUBIC ANGSTROMS
DENSITY = 2.063 GRAMS/CC
A = 13.864 ANGSTROMS
B = 14.229 ANGSTROMS
C = 7.022 ANGSTROMS
ALPHA = 89.880 DEGREES
BETA = 90.296 DEGREES
GAMMA = 119.592 DEGREES
GRADIENT NORM = 12.39205 = 1.21514 PER ATOM
NO. OF FILLED LEVELS = 222
IONIZATION POTENTIAL = 10.531110 EV
HOMO LUMO ENERGIES (EV) = -10.531 0.308
MOLECULAR WEIGHT = 1496.4720
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.02 GPa
Tv( 106) Pressure: 0.01 GPa
Tv( 107) Pressure: -0.07 GPa
SCF CALCULATIONS = 126
WALL-CLOCK TIME = 44 MINUTES AND 48.055 SECONDS
COMPUTATION TIME = 44 MINUTES AND 12.747 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Nona-aqua-lanthanum tris(trifluoromethanesulfonate) (BUVVIX)
La -0.00480146 +1 0.05285981 +1 -0.02513999 +1
O 0.93207794 +1 2.55460223 +1 -0.99572695 +1
H 1.85871429 +1 2.83362649 +1 -1.06588269 +1
O -1.43029092 +1 1.74300702 +1 1.41708070 +1
H -1.28001511 +1 1.94838734 +1 2.36883182 +1
H -1.81290606 +1 2.57420448 +1 1.05239765 +1
O -0.57102391 +1 -2.09059354 +1 -1.96372653 +1
O -0.43557566 +1 -0.43357496 +1 2.81318561 +1
O -1.33000750 +1 1.25021976 +1 -2.03734872 +1
O -2.37544917 +1 -1.18510537 +1 0.06360761 +1
O 1.87024933 +1 0.61198331 +1 1.70028694 +1
O 2.08470612 +1 0.11508290 +1 -1.67020432 +1
O 1.03370387 +1 -2.31871599 +1 0.38940984 +1
H 0.38817691 +1 3.33500651 +1 -1.18426556 +1
H 0.07404416 +1 -2.71741843 +1 -2.31644762 +1
H -1.39130491 +1 -2.22076271 +1 -2.45738319 +1
H 0.20588866 +1 -0.80713845 +1 3.43289901 +1
H -1.27496561 +1 -0.35324199 +1 3.28575144 +1
H -0.88809287 +1 1.77619326 +1 -2.74171160 +1
H -2.10513610 +1 0.86713392 +1 -2.50636149 +1
H -2.49407585 +1 -2.13478948 +1 -0.17055884 +1
H -3.06933287 +1 -1.03072076 +1 0.74216753 +1
H 1.71612566 +1 0.91437240 +1 2.62681705 +1
H 2.72719838 +1 1.03371585 +1 1.45254244 +1
H 2.17080627 +1 0.76771623 +1 -2.40357564 +1
H 2.53421455 +1 -0.68075876 +1 -2.03855012 +1
H 0.59692851 +1 -3.16345155 +1 0.12244928 +1
H 1.55370795 +1 -2.57179848 +1 1.18745529 +1
La -3.70493373 +1 2.30305087 +1 7.74856391 +1
O -4.64357131 +1 -0.21014429 +1 8.72497597 +1
H -4.10066601 +1 -0.99324205 +1 8.90396522 +1
O -5.57598989 +1 1.74277484 +1 6.02780291 +1
H -5.41999952 +1 1.45172723 +1 5.09750734 +1
H -6.43210019 +1 1.31548127 +1 6.27030477 +1
O -3.14400525 +1 4.45860143 +1 9.69723569 +1
O -3.26943019 +1 2.79099614 +1 4.89351090 +1
O -5.79864423 +1 2.24551939 +1 9.39630308 +1
O -4.74553147 +1 4.67799443 +1 7.33086524 +1
O -2.27768217 +1 0.60726107 +1 6.31432646 +1
O -2.38114574 +1 1.11904526 +1 9.75594923 +1
O -1.33825601 +1 3.54323650 +1 7.64379954 +1
H -5.57001606 +1 -0.48983546 +1 8.79203554 +1
H -2.32621431 +1 4.58715841 +1 10.19492444 +1
H -3.79091053 +1 5.08261676 +1 10.05136897 +1
H -2.42790805 +1 2.71897452 +1 4.42433586 +1
H -3.90698609 +1 3.17510526 +1 4.27641668 +1
H -5.88655958 +1 1.58893293 +1 10.12578272 +1
H -6.24816957 +1 3.03989314 +1 9.76725809 +1
H -4.31366245 +1 5.52197116 +1 7.60781532 +1
H -5.26057838 +1 4.93630775 +1 6.53144924 +1
H -2.42160863 +1 0.41115160 +1 5.35965830 +1
H -1.89638642 +1 -0.22709787 +1 6.67373831 +1
H -2.82138082 +1 0.58131789 +1 10.45323546 +1
H -1.60853982 +1 1.50103827 +1 10.23135329 +1
H -1.21923442 +1 4.49067421 +1 7.88761553 +1
H -0.64190747 +1 3.39391398 +1 6.96635983 +1
S -2.02292036 +1 4.97607478 +1 -0.60795024 +1
O -2.45719984 +1 3.99144838 +1 0.39559430 +1
O -0.74115443 +1 4.64898675 +1 -1.25025919 +1
C -1.61469523 +1 6.52412248 +1 0.36820639 +1
F -1.19124114 +1 7.52587530 +1 -0.39660884 +1
F -0.65944956 +1 6.34464332 +1 1.27400317 +1
O -3.09614728 +1 5.42938045 +1 -1.50528237 +1
F -2.65010072 +1 7.01047286 +1 1.04388753 +1
S -6.56994568 +1 -5.69686371 +1 9.32351665 +1
O -6.14145220 +1 -4.33205327 +1 9.66621611 +1
O -5.64310108 +1 -6.74989923 +1 9.76616476 +1
C -6.43305340 +1 -5.77872432 +1 7.45186599 +1
F -6.77485606 +1 -6.96363018 +1 6.95298580 +1
F -5.20535705 +1 -5.54932947 +1 6.99933711 +1
O -7.99862218 +1 -5.96340900 +1 9.55725002 +1
F -7.20761762 +1 -4.90013284 +1 6.82550813 +1
S -4.25195936 +1 -0.54255830 +1 3.34259756 +1
O -4.28227435 +1 -0.96929429 +1 1.93542633 +1
O -2.90216346 +1 -0.33782439 +1 3.89005190 +1
C -4.86922111 +1 -2.02123531 +1 4.31961875 +1
F -4.89855712 +1 -1.79489858 +1 5.63041353 +1
F -4.12741452 +1 -3.11224831 +1 4.16821618 +1
O -5.23886151 +1 0.49255985 +1 3.68758247 +1
F -6.10499473 +1 -2.38822845 +1 3.99941668 +1
S -1.68451129 +1 -2.63380930 +1 8.31879146 +1
O -1.24719546 +1 -1.64861690 +1 7.31656515 +1
O -0.61490364 +1 -3.08484420 +1 9.22153615 +1
C -2.08597687 +1 -4.18433746 +1 7.34356888 +1
F -2.50657970 +1 -5.18664592 +1 8.10930329 +1
F -1.04810573 +1 -4.66841510 +1 6.67001034 +1
O -2.96853439 +1 -2.30624535 +1 8.95607945 +1
F -3.04057442 +1 -4.01043512 +1 6.43604867 +1
S 2.85241717 +1 8.05332837 +1 -1.58496141 +1
O 2.42623764 +1 6.68887999 +1 -1.93350340 +1
O 4.28019636 +1 8.32404549 +1 -1.81967273 +1
C 2.72257335 +1 8.12878924 +1 0.28773674 +1
F 3.06883045 +1 9.31148462 +1 0.78892664 +1
F 3.49925848 +1 7.24692614 +1 0.90707080 +1
O 1.92354387 +1 9.10561311 +1 -2.02443966 +1
F 1.49707550 +1 7.89946982 +1 0.74603037 +1
S 0.55339575 +1 2.92076634 +1 4.37495180 +1
O 0.58213411 +1 3.34420393 +1 5.78352890 +1
O 1.53911183 +1 1.88480453 +1 4.02949107 +1
C 1.17205033 +1 4.39826740 +1 3.39653640 +1
F 1.20735675 +1 4.16722749 +1 2.08668355 +1
F 2.40556713 +1 4.77003455 +1 3.72000049 +1
O -0.79659636 +1 2.71520789 +1 3.82838942 +1
F 0.42653816 +1 5.48770569 +1 3.54105319 +1
Tv -4.57338346 +1 -12.94859073 +1 1.90204344 +1
Tv 2.79475128 +1 4.60148026 +1 -13.17152482 +1
Tv 6.63493934 +1 -2.21371673 +1 0.61857215 +1