SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:45:18 2021
No. of days remaining = 364
Empirical Formula: C38 H42 N18 La2 I6 = 106 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Acetonitrile)-(tris((2-pyrazinyl)methyl)amine)-tri-iodo-lanthanum(iii) acetonitrle solvate (EFUBAI)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -684.62256 KCAL/MOL = -2864.46080 KJ/MOL
H.o.F. per unit cell = -342.31128 KCAL, for 2 unit cells, unit cell = C19 H21 N9 La1 I3
TOTAL ENERGY = -10038.86753 EV
ELECTRONIC ENERGY = -29283619.96808 EV
CORE-CORE REPULSION = 29273581.10056 EV
VOLUME OF UNIT CELL = 1464.346 CUBIC ANGSTROMS
DENSITY = 2.030 GRAMS/CC
A = 10.070 ANGSTROMS
B = 12.501 ANGSTROMS
C = 15.489 ANGSTROMS
ALPHA = 70.445 DEGREES
BETA = 85.505 DEGREES
GAMMA = 122.560 DEGREES
GRADIENT NORM = 32.98543 = 3.20383 PER ATOM
NO. OF FILLED LEVELS = 166
IONIZATION POTENTIAL = 9.023563 EV
HOMO LUMO ENERGIES (EV) = -9.024 -2.654
MOLECULAR WEIGHT = 1790.1094
Pressure required to constrain translation vectors
Tv( 107) Pressure: 0.05 GPa
Tv( 108) Pressure: -0.15 GPa
Tv( 109) Pressure: -0.27 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 5 MINUTES AND 56.900 SECONDS
COMPUTATION TIME = 5 MINUTES AND 53.643 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Acetonitrile)-(tris((2-pyrazinyl)methyl)amine)-tri-iodo-lanthanum(iii) acetonitrle solvate (EFUBAI)
La -0.07435616 +1 0.01236630 +1 -1.26031464 +1
I 8.62665076 +1 -1.30832794 +1 -1.31229520 +1
I 12.84110825 +1 3.42980867 +1 -1.16132531 +1
I 6.81957428 +1 3.79930984 +1 -1.14752894 +1
N 1.52617725 +1 5.42526773 +1 -4.91977674 +1
N 3.12484016 +1 8.27315340 +1 -5.78974066 +1
N 4.75525162 +1 5.05189702 +1 -5.57986024 +1
N 3.66660325 +1 6.63743338 +1 -3.75735735 +1
N -0.79390485 +1 4.92173637 +1 -3.39517726 +1
N 2.68271326 +1 11.04592070 +1 -5.52789044 +1
N 7.28696013 +1 3.84960147 +1 -5.34547869 +1
C 2.87177901 +1 5.70285885 +1 -2.86382479 +1
H 2.74138738 +1 6.10836844 +1 -1.82522481 +1
H 3.41399971 +1 4.73286950 +1 -2.70042187 +1
C 1.54358731 +1 5.45199297 +1 -3.53296143 +1
C 0.37131835 +1 5.24943494 +1 -2.80149786 +1
H 0.35376200 +1 5.36731578 +1 -1.70800977 +1
C -0.80184771 +1 4.80170401 +1 -4.72355807 +1
H -1.75092047 +1 4.51676039 +1 -5.20509840 +1
C 0.35113745 +1 5.06250111 +1 -5.50448742 +1
H 0.29604746 +1 4.97284190 +1 -6.60873988 +1
C 3.33472969 +1 8.05479466 +1 -3.34108422 +1
H 4.14537686 +1 8.51121629 +1 -2.71132640 +1
H 2.39895829 +1 8.08998196 +1 -2.70187178 +1
C 3.10531103 +1 8.89189673 +1 -4.56699022 +1
C 2.85840164 +1 10.27916189 +1 -4.44961341 +1
H 2.80485617 +1 10.76636845 +1 -3.46528789 +1
C 2.77202799 +1 10.46594394 +1 -6.73803088 +1
H 2.62880565 +1 11.11963432 +1 -7.60635103 +1
C 3.00452053 +1 9.09100902 +1 -6.88735809 +1
H 3.09248145 +1 8.64357527 +1 -7.89088122 +1
C 5.14695855 +1 6.40013849 +1 -3.55717609 +1
H 5.38532941 +1 6.08306097 +1 -2.50680835 +1
H 5.72587768 +1 7.35730768 +1 -3.70669393 +1
C 5.62102124 +1 5.38276590 +1 -4.55955187 +1
C 6.90304115 +1 4.80998575 +1 -4.49103647 +1
H 7.63332396 +1 5.12643507 +1 -3.73643721 +1
C 6.42925847 +1 3.47106687 +1 -6.30363888 +1
H 6.76293904 +1 2.67910079 +1 -6.99237080 +1
C 5.16953285 +1 4.08323320 +1 -6.44915339 +1
H 4.50076888 +1 3.79833471 +1 -7.28242907 +1
N 9.71003699 +1 1.94914659 +1 -1.51956524 +1
C 9.55318436 +1 1.80596968 +1 -2.67231683 +1
C 9.33864095 +1 1.66612279 +1 -4.06842421 +1
La 9.93523864 +1 2.22326823 +1 0.38701292 +1
I 1.40265264 +1 3.69477222 +1 0.25585914 +1
I -2.95991852 +1 -1.06348976 +1 0.45712731 +1
I 3.02277790 +1 -1.54419159 +1 0.32118552 +1
N 1.48859723 +1 0.84267906 +1 -2.24535779 +1
N -0.10427973 +1 -2.02164239 +1 -1.28449183 +1
N -1.68376655 +1 1.21860789 +1 -1.56175180 +1
N -0.65322311 +1 -0.41776950 +1 -3.33870601 +1
N 3.71079999 +1 1.53196951 +1 -3.84395885 +1
N 0.34433143 +1 -4.79697073 +1 -1.50698619 +1
N -4.21263213 +1 2.43253740 +1 -1.75978702 +1
C 0.08957219 +1 0.52682693 +1 -4.26436699 +1
H 0.22150154 +1 0.10346612 +1 -5.29551607 +1
H -0.49662052 +1 1.46931190 +1 -4.43708209 +1
C 1.41932910 +1 0.84846222 +1 -3.62895868 +1
C 2.54765430 +1 1.14268173 +1 -4.40018807 +1
H 2.52899077 +1 1.04603589 +1 -5.49688181 +1
C 3.76889632 +1 1.60375160 +1 -2.51223485 +1
H 4.71791196 +1 1.93570193 +1 -2.06199672 +1
C 2.67171806 +1 1.23703793 +1 -1.69648361 +1
H 2.77728208 +1 1.26408984 +1 -0.59382891 +1
C -0.29315799 +1 -1.83176324 +1 -3.73868574 +1
H -1.08413017 +1 -2.30748113 +1 -4.37708913 +1
H 0.65044602 +1 -1.85430418 +1 -4.36715716 +1
C -0.06423602 +1 -2.65380139 +1 -2.50077002 +1
C 0.19678868 +1 -4.04036035 +1 -2.59669836 +1
H 0.28259448 +1 -4.53530437 +1 -3.57457559 +1
C 0.22024765 +1 -4.20618342 +1 -0.30474984 +1
H 0.33208092 +1 -4.85297106 +1 0.57377138 +1
C -0.00762405 +1 -2.82808581 +1 -0.17648536 +1
H -0.10895224 +1 -2.36557035 +1 0.81898580 +1
C -2.14387629 +1 -0.21242185 +1 -3.50291657 +1
H -2.42222895 +1 0.05977635 +1 -4.55561077 +1
H -2.70248273 +1 -1.16943377 +1 -3.29861044 +1
C -2.59208853 +1 0.84316370 +1 -2.52879821 +1
C -3.87124361 +1 1.42417423 +1 -2.57732931 +1
H -4.63428067 +1 1.08000243 +1 -3.28573706 +1
C -3.30757338 +1 2.86290836 +1 -0.86939192 +1
H -3.60157178 +1 3.69975158 +1 -0.21721403 +1
C -2.04512425 +1 2.25144384 +1 -0.74559496 +1
H -1.32550719 +1 2.59359267 +1 0.02088529 +1
N 4.27103583 +1 -0.26650395 +1 -9.63837530 +1
C 4.45306453 +1 -0.07969124 +1 -8.49517559 +1
C 4.69544717 +1 0.10800059 +1 -7.10789099 +1
N 2.75184715 +1 -1.99393368 +1 -3.45288080 +1
C 3.77232188 +1 -2.35452548 +1 -3.03549105 +1
C 5.03706859 +1 -2.77806565 +1 -2.51730454 +1
N 11.11114356 +1 3.69956868 +1 -7.56919385 +1
C 10.10751959 +1 4.03057744 +1 -8.04724223 +1
C 8.86570493 +1 4.40893640 +1 -8.64954261 +1
H 8.33029796 +1 2.04300324 +1 -4.38612344 +1
H 9.39900179 +1 0.60661649 +1 -4.40729989 +1
H 10.07409087 +1 2.24656659 +1 -4.67659766 +1
H 3.90686989 +1 -0.35647356 +1 -6.46849270 +1
H 5.66177010 +1 -0.35556609 +1 -6.77632910 +1
H 4.73747457 +1 1.18294551 +1 -6.81920223 +1
H 4.93884386 +1 -3.47844980 +1 -1.66673272 +1
H 5.66022907 +1 -3.28066913 +1 -3.28546531 +1
H 5.63414198 +1 -1.92589977 +1 -2.13008639 +1
H 8.16573408 +1 4.87648858 +1 -7.92840651 +1
H 8.33982351 +1 3.53252431 +1 -9.08639381 +1
H 8.99261447 +1 5.11769962 +1 -9.48940438 +1
Tv 6.80786543 +1 -4.01638807 +1 6.23954855 +1
Tv -10.86272147 +1 4.70214796 +1 4.02066672 +1
Tv -9.24718905 +1 -11.53368593 +1 4.62466718 +1