SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 15:50:34 2021
No. of days remaining = 364
Empirical Formula: C54 H36 N6 O6 Al2 = 104 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
mer-tris(8-Hydroxyquinoline)-aluminium(iii) (QATMON)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -229.84980 KCAL/MOL = -961.69157 KJ/MOL
H.o.F. per unit cell = -114.92490 KCAL, for 2 unit cells, unit cell = C27 H18 N3 O3 Al1
TOTAL ENERGY = -10144.24294 EV
ELECTRONIC ENERGY = -35947553.33859 EV
CORE-CORE REPULSION = 35937409.09565 EV
VOLUME OF UNIT CELL = 1025.030 CUBIC ANGSTROMS
DENSITY = 1.489 GRAMS/CC
A = 12.926 ANGSTROMS
B = 10.020 ANGSTROMS
C = 8.381 ANGSTROMS
ALPHA = 90.015 DEGREES
BETA = 96.476 DEGREES
GAMMA = 108.014 DEGREES
GRADIENT NORM = 28.84099 = 2.82809 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 8.662637 EV
HOMO LUMO ENERGIES (EV) = -8.663 -1.622
MOLECULAR WEIGHT = 918.8781
Pressure required to constrain translation vectors
Tv( 105) Pressure: 0.69 GPa
Tv( 106) Pressure: 1.08 GPa
Tv( 107) Pressure: 0.05 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 5 MINUTES AND 28.617 SECONDS
COMPUTATION TIME = 5 MINUTES AND 21.688 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
mer-tris(8-Hydroxyquinoline)-aluminium(iii) (QATMON)
Al -0.01208819 +1 0.01039814 +1 -0.01863555 +1
N 2.03900743 +1 0.01304890 +1 -0.00669898 +1
C 2.95381460 +1 0.97763637 +1 0.00012206 +1
H 2.61147802 +1 2.02153287 +1 0.01729997 +1
C 4.34621535 +1 0.68391763 +1 -0.01240567 +1
H 5.06726451 +1 1.50693557 +1 -0.03191721 +1
C 4.76943163 +1 -0.61847192 +1 -0.00809899 +1
H 5.83521934 +1 -0.86831686 +1 -0.03407647 +1
C 3.81517772 +1 -1.67526069 +1 0.00226741 +1
C 4.15030206 +1 -3.04498802 +1 0.00245046 +1
H 5.19800372 +1 -3.33450857 +1 0.01927732 +1
C 3.14927169 +1 -3.99743947 +1 -0.05756190 +1
H 3.41934204 +1 -5.05965810 +1 -0.08340906 +1
C 1.79104737 +1 -3.66174226 +1 -0.10318706 +1
H 1.03219559 +1 -4.43783082 +1 -0.16500127 +1
C 1.40441021 +1 -2.32098100 +1 -0.08108065 +1
C 2.45462405 +1 -1.30573666 +1 -0.01870368 +1
O 0.16580798 +1 -1.95508613 +1 -0.12989726 +1
N -0.03355795 +1 2.08124174 +1 0.19744186 +1
C 0.00271008 +1 3.06908774 +1 -0.68686070 +1
H -0.07439250 +1 2.82471189 +1 -1.76145467 +1
C 0.13814376 +1 4.42856966 +1 -0.27278176 +1
H 0.13977284 +1 5.19287016 +1 -1.05143394 +1
C 0.24392358 +1 4.73703384 +1 1.05631258 +1
H 0.35538922 +1 5.76701704 +1 1.39949991 +1
C 0.19930659 +1 3.69484473 +1 2.03191394 +1
C 0.29537371 +1 3.88927395 +1 3.42427454 +1
H 0.41935134 +1 4.89403926 +1 3.81827644 +1
C 0.22456153 +1 2.80549517 +1 4.28344412 +1
H 0.29556200 +1 2.97192098 +1 5.36607513 +1
C 0.08588173 +1 1.49077616 +1 3.82223675 +1
H 0.09191334 +1 0.65238572 +1 4.52244385 +1
C 0.01267624 +1 1.24410338 +1 2.45319457 +1
C 0.05505963 +1 2.38066695 +1 1.54608738 +1
O -0.07348756 +1 0.04981133 +1 1.95879527 +1
N -2.03608240 +1 -0.06960172 +1 -0.18845602 +1
C -3.01462167 +1 -0.34825714 +1 0.66483144 +1
H -2.73806536 +1 -0.66426709 +1 1.68594810 +1
C -4.38451835 +1 -0.26185835 +1 0.27763874 +1
H -5.15641753 +1 -0.53360197 +1 1.00985984 +1
C -4.71407781 +1 0.11790695 +1 -0.99655355 +1
H -5.75736837 +1 0.18799122 +1 -1.32749754 +1
C -3.68280995 +1 0.39989960 +1 -1.94209283 +1
C -3.91163971 +1 0.76990308 +1 -3.28553766 +1
H -4.93865967 +1 0.86191297 +1 -3.63832782 +1
C -2.84435384 +1 0.97085978 +1 -4.13799924 +1
H -3.03221481 +1 1.26036820 +1 -5.17706792 +1
C -1.51195785 +1 0.80936530 +1 -3.72673783 +1
H -0.69372582 +1 0.89971994 +1 -4.43862994 +1
C -1.23575271 +1 0.46801832 +1 -2.40795883 +1
C -2.35384655 +1 0.27397206 +1 -1.49561703 +1
O -0.01836894 +1 0.33439642 +1 -1.96502702 +1
Al 0.26282175 +1 -1.30847356 +1 -7.58394166 +1
N -1.78987456 +1 -1.30395684 +1 -7.58286356 +1
C -2.70625885 +1 -2.26659554 +1 -7.57758250 +1
H -2.36686228 +1 -3.31156628 +1 -7.59189218 +1
C -4.09813712 +1 -1.97055296 +1 -7.55739526 +1
H -4.81943723 +1 -2.79291156 +1 -7.52849002 +1
C -4.51924276 +1 -0.66772611 +1 -7.56927026 +1
H -5.58464828 +1 -0.41662384 +1 -7.54190087 +1
C -3.56365868 +1 0.38749727 +1 -7.59129526 +1
C -3.89643587 +1 1.75771987 +1 -7.59746001 +1
H -4.94348564 +1 2.04910509 +1 -7.61452798 +1
C -2.89304724 +1 2.70822196 +1 -7.54208997 +1
H -3.16169711 +1 3.77084358 +1 -7.51860258 +1
C -1.53518703 +1 2.37021109 +1 -7.49763136 +1
H -0.77559382 +1 3.14589105 +1 -7.43797522 +1
C -1.15107652 +1 1.02851181 +1 -7.51775485 +1
C -2.20361912 +1 0.01550718 +1 -7.57418793 +1
O 0.08609079 +1 0.65786004 +1 -7.47026930 +1
N 0.26442339 +1 -3.38041925 +1 -7.80553553 +1
C 0.22211811 +1 -4.36968613 +1 -6.92293216 +1
H 0.30232579 +1 -4.12708686 +1 -5.84794367 +1
C 0.07733027 +1 -5.72738244 +1 -7.33932438 +1
H 0.07485562 +1 -6.49331868 +1 -6.56230468 +1
C -0.03281768 +1 -6.03313686 +1 -8.66866986 +1
H -0.15018640 +1 -7.06229237 +1 -9.01263700 +1
C 0.01951916 +1 -4.99003231 +1 -9.64258805 +1
C -0.07028483 +1 -5.18199742 +1 -11.03572538 +1
H -0.19666291 +1 -6.18585234 +1 -11.43116712 +1
C 0.01406676 +1 -4.09796387 +1 -11.89278456 +1
H -0.05167611 +1 -4.26268736 +1 -12.97600305 +1
C 0.16174683 +1 -2.78477086 +1 -11.42888874 +1
H 0.16661461 +1 -1.94595060 +1 -12.12862008 +1
C 0.23008573 +1 -2.53968908 +1 -10.05924278 +1
C 0.17325996 +1 -3.67752951 +1 -9.15455918 +1
O 0.32640526 +1 -1.34719648 +1 -9.56146390 +1
N 2.29039983 +1 -1.23752230 +1 -7.41661067 +1
C 3.26915247 +1 -0.95927873 +1 -8.26993499 +1
H 2.99232725 +1 -0.63849495 +1 -9.28945967 +1
C 4.63952415 +1 -1.05009396 +1 -7.88461268 +1
H 5.41139172 +1 -0.77893481 +1 -8.61714469 +1
C 4.97061624 +1 -1.43205230 +1 -6.61139553 +1
H 6.01402557 +1 -1.50260100 +1 -6.28120429 +1
C 3.93974210 +1 -1.71120402 +1 -5.66491553 +1
C 4.16958349 +1 -2.07422405 +1 -4.31959606 +1
H 5.19654260 +1 -2.16522674 +1 -3.96646652 +1
C 3.10247580 +1 -2.26540576 +1 -3.46493477 +1
H 3.29053451 +1 -2.54716004 +1 -2.42374554 +1
C 1.77008769 +1 -2.10291972 +1 -3.87553794 +1
H 0.95253169 +1 -2.18377898 +1 -3.16167491 +1
C 1.49323843 +1 -1.77081496 +1 -5.19625024 +1
C 2.61045899 +1 -1.58350683 +1 -6.11074232 +1
O 0.27581753 +1 -1.63658006 +1 -5.63881907 +1
Tv 3.75978672 +1 10.18230512 +1 7.01947623 +1
Tv 4.22865432 +1 -8.19554580 +1 3.91736118 +1
Tv -7.02390384 +1 -1.56803826 +1 4.29585001 +1