SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:05:58 2021
No. of days remaining = 365
Empirical Formula: C24 H72 N8 O8 Al8 = 120 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
((N-Methyl-N-(nitroso-O')-hydroxylamido-O)-dimethyl-aluminium-O')-trimethyl-alumnium (ALMEAL)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -562.98066 KCAL/MOL = -2355.51107 KJ/MOL
H.o.F. per unit cell = -70.37258 KCAL, for 8 unit cells, unit cell = C3 H9 N1 O1 Al1
TOTAL ENERGY = -8301.55712 EV
ELECTRONIC ENERGY = -20908516.19583 EV
CORE-CORE REPULSION = 20900214.63871 EV
VOLUME OF UNIT CELL = 629.233 CUBIC ANGSTROMS
DENSITY = 1.078 GRAMS/CC
A = 9.561 ANGSTROMS
B = 9.073 ANGSTROMS
C = 7.402 ANGSTROMS
ALPHA = 83.595 DEGREES
BETA = 89.922 DEGREES
GAMMA = 80.520 DEGREES
VOLUME OF CLUSTER = 1258.46567 ANGSTROMS**3 = 757.865 CM**3/MOLE
GRADIENT NORM = 9.22613 = 0.84223 PER ATOM
NO. OF FILLED LEVELS = 140
IONIZATION POTENTIAL = 8.969913 EV
HOMO LUMO ENERGIES (EV) = -8.970 0.007
MOLECULAR WEIGHT = 816.7339
Pressure required to constrain translation vectors
Tv( 121) Pressure: 0.15 GPa
Tv( 122) Pressure: -0.01 GPa
Tv( 123) Pressure: 0.50 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 6 MINUTES AND 44.812 SECONDS
COMPUTATION TIME = 6 MINUTES AND 41.052 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
((N-Methyl-N-(nitroso-O')-hydroxylamido-O)-dimethyl-aluminium-O')-trimethyl-alumnium (ALMEAL)
Al -0.51131363 +1 -0.94216590 +1 -0.99779433 +1
Al 3.02794673 +1 -0.43854435 +1 -0.40086540 +1
O 3.53121815 +1 1.56775050 +1 -0.53267718 +1
O 1.52530811 +1 0.76432597 +1 0.62708050 +1
C -0.87274638 +1 0.59561929 +1 -2.26071926 +1
C -1.26139054 +1 -0.54740404 +1 0.96608319 +1
C 1.38958952 +1 -1.82946925 +1 -0.96854857 +1
C 3.69460484 +1 -1.23988351 +1 1.39632271 +1
C 4.14321969 +1 -0.77818768 +1 -2.09202002 +1
C 3.20194885 +1 3.83582559 +1 0.01089804 +1
N 2.74188973 +1 2.45782291 +1 0.09037674 +1
N 1.69174745 +1 2.04309083 +1 0.68839788 +1
Al 4.61305869 +1 -6.76639639 +1 -3.31623368 +1
Al 0.96786052 +1 -7.08195812 +1 -3.89036597 +1
O 0.32173350 +1 -9.05191077 +1 -3.68335207 +1
O 2.42564385 +1 -8.39565374 +1 -4.76549538 +1
C 4.71817372 +1 -8.34615098 +1 -2.06756270 +1
C 5.34385550 +1 -7.08036576 +1 -5.28697751 +1
C 2.71924281 +1 -5.80735461 +1 -3.49762044 +1
C 0.21997963 +1 -6.38083391 +1 -5.69865622 +1
C -0.18809592 +1 -6.63977095 +1 -2.23978061 +1
C 0.59731999 +1 -11.36480137 +1 -4.07487496 +1
N 1.10825390 +1 -10.00950342 +1 -4.20616733 +1
N 2.20475290 +1 -9.66899393 +1 -4.76536635 +1
H -0.47321699 +1 -0.18302324 +1 -2.98113568 +1
H -1.50672788 +1 1.32517338 +1 -2.69358394 +1
H -0.01185607 +1 1.00268709 +1 -1.64186043 +1
H -0.21278495 +1 -0.95095121 +1 1.16967152 +1
H -1.84953736 +1 -0.50183342 +1 1.92070973 +1
H -1.21044289 +1 0.46938198 +1 0.45556147 +1
H 2.42351960 +1 -2.30466902 +1 -0.90876275 +1
H 1.02513409 +1 -1.80428122 +1 -2.06371356 +1
H 0.66756411 +1 -2.41858389 +1 -0.28715875 +1
H 4.41221999 +1 -0.39765677 +1 1.29921335 +1
H 4.08768541 +1 -2.18611334 +1 1.66651522 +1
H 2.69184603 +1 -0.96078987 +1 1.75975316 +1
H 4.87021510 +1 -0.16222301 +1 -1.49675623 +1
H 4.56155278 +1 -1.47713907 +1 -2.76341500 +1
H 3.31568626 +1 -0.12802849 +1 -2.49345034 +1
H 3.93035037 +1 4.04477300 +1 0.82505041 +1
H 3.72565977 +1 4.00979504 +1 -0.95280002 +1
H 2.34631053 +1 4.54066989 +1 0.11270805 +1
H 5.23085594 +1 -9.04912785 +1 -1.46797368 +1
H 4.19467187 +1 -8.77503340 +1 -2.98679684 +1
H 3.98545904 +1 -7.67061595 +1 -1.51656503 +1
H 5.97720602 +1 -7.21139977 +1 -6.20939584 +1
H 4.75360701 +1 -8.01653947 +1 -5.04929912 +1
H 4.66071516 +1 -6.10782309 +1 -5.37032499 +1
H 3.45573065 +1 -4.97961002 +1 -3.29016639 +1
H 2.14456737 +1 -5.56913170 +1 -4.46584905 +1
H 2.05639148 +1 -5.94879203 +1 -2.56751153 +1
H 1.08542848 +1 -6.87700032 +1 -6.16717321 +1
H -0.59950023 +1 -7.08976674 +1 -5.45948583 +1
H -0.06404326 +1 -5.42562342 +1 -6.05755228 +1
H 0.43679690 +1 -7.42744530 +1 -1.76064292 +1
H -0.95596056 +1 -7.10690395 +1 -2.90903962 +1
H -0.53560074 +1 -5.86438660 +1 -1.61168309 +1
H 1.43305127 +1 -12.09527153 +1 -4.05026412 +1
H -0.04696970 +1 -11.62205509 +1 -4.94963515 +1
H -0.02591648 +1 -11.45792777 +1 -3.16211960 +1
Al 3.69056231 +1 0.55407711 +1 4.92142246 +1
Al 7.21993725 +1 0.84701043 +1 5.54470263 +1
O 6.73975281 +1 2.53050898 +1 5.73051137 +1
O 4.72367743 +1 3.02871865 +1 7.41620915 +1
C 3.53970902 +1 2.06195874 +1 3.57875372 +1
C 2.75494230 +1 1.09024246 +1 6.76455936 +1
C 5.50477395 +1 -0.48372508 +1 5.08306433 +1
C 7.72326855 +1 0.08952534 +1 7.40761183 +1
C 8.32013948 +1 0.46013242 +1 3.85712647 +1
C 7.12384315 +1 4.84016546 +1 5.54680902 +1
N 6.27254610 +1 3.77550545 +1 6.06709484 +1
N 5.31916839 +1 3.94992937 +1 6.90457241 +1
Al 8.64965639 +1 -5.12904798 +1 2.45135766 +1
Al 5.13000539 +1 -5.77225511 +1 1.83252425 +1
O 4.63656604 +1 -7.80350220 +1 1.99465280 +1
O 6.68331197 +1 -6.98453225 +1 0.90860599 +1
C 8.67503531 +1 -6.48742604 +1 3.92651384 +1
C 9.53946790 +1 -5.57504835 +1 0.57450370 +1
C 6.75028561 +1 -4.29983544 +1 1.93377615 +1
C 4.11366351 +1 -5.26589513 +1 0.09899695 +1
C 4.25676774 +1 -5.46317533 +1 3.66879541 +1
C 4.98222860 +1 -10.05988464 +1 1.42594642 +1
N 5.45201681 +1 -8.68309077 +1 1.40002803 +1
N 6.52251199 +1 -8.26613233 +1 0.84120443 +1
H 3.94765669 +1 1.24121461 +1 2.91642369 +1
H 2.99736663 +1 2.82281514 +1 3.08196089 +1
H 4.36771530 +1 2.43142886 +1 4.26593978 +1
H 3.77319562 +1 0.69657423 +1 7.10662876 +1
H 2.08662189 +1 1.20400282 +1 7.66338386 +1
H 2.86715567 +1 2.07698649 +1 6.20533436 +1
H 6.49973448 +1 -1.02470264 +1 5.20320638 +1
H 5.15472425 +1 -0.52845906 +1 3.98250970 +1
H 4.73263038 +1 -0.94312267 +1 5.80644093 +1
H 8.55237775 +1 0.82046251 +1 7.30793831 +1
H 7.95254558 +1 -0.86762731 +1 7.79911551 +1
H 6.74494706 +1 0.54991716 +1 7.66201696 +1
H 9.01809576 +1 1.18080142 +1 4.35812768 +1
H 8.77172180 +1 -0.27029042 +1 3.24185902 +1
H 7.43767356 +1 1.00495013 +1 3.41906020 +1
H 7.97727065 +1 5.03986327 +1 6.22974891 +1
H 7.53943295 +1 4.55449453 +1 4.56029492 +1
H 6.52722017 +1 5.77018026 +1 5.44255119 +1
H 9.15916693 +1 -7.10344805 +1 4.63694887 +1
H 8.08486845 +1 -7.01665934 +1 3.10340390 +1
H 8.02096757 +1 -5.65252034 +1 4.36321540 +1
H 10.24273535 +1 -5.77438810 +1 -0.28158851 +1
H 8.92461235 +1 -6.49122607 +1 0.82691795 +1
H 8.87749696 +1 -4.61544502 +1 0.36066902 +1
H 7.47724981 +1 -3.43840898 +1 1.96090826 +1
H 6.26222685 +1 -4.37028743 +1 0.89639578 +1
H 5.97980283 +1 -4.17130656 +1 2.78317928 +1
H 4.87563454 +1 -5.93859350 +1 -0.34874832 +1
H 3.30068347 +1 -5.84720769 +1 0.59213173 +1
H 3.81811845 +1 -4.39220702 +1 -0.41832494 +1
H 5.07671080 +1 -6.18290111 +1 3.94298225 +1
H 3.43157526 +1 -6.00505796 +1 3.13194711 +1
H 3.95021872 +1 -4.78448737 +1 4.41750666 +1
H 5.83748589 +1 -10.76615260 +1 1.39752388 +1
H 4.33563913 +1 -10.25628332 +1 0.53883939 +1
H 4.35910979 +1 -10.23493737 +1 2.32791005 +1
Tv -7.32081813 +1 4.61952672 +1 4.05817314 +1
Tv 2.27289158 +1 8.53147324 +1 -2.09084379 +1
Tv 8.23482262 +1 2.51359381 +1 12.04174751 +1