SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 21:16:17 2021
No. of days remaining = 364
Empirical Formula: C20 H52 N4 O28 Mg2 = 106 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexa-aqua-magnesium dihydrogen ethylenediaminetetra-acetate (AQMEDA)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1863.48169 KCAL/MOL = -7796.80740 KJ/MOL
H.o.F. per unit cell = -931.74085 KCAL, for 2 unit cells, unit cell = C10 H26 N2 O14 Mg1
TOTAL ENERGY = -12238.16728 EV
ELECTRONIC ENERGY = -50137702.09821 EV
CORE-CORE REPULSION = 50125463.93094 EV
VOLUME OF UNIT CELL = 774.591 CUBIC ANGSTROMS
DENSITY = 1.812 GRAMS/CC
A = 7.537 ANGSTROMS
B = 13.202 ANGSTROMS
C = 7.786 ANGSTROMS
ALPHA = 90.322 DEGREES
BETA = 91.091 DEGREES
GAMMA = 89.614 DEGREES
GRADIENT NORM = 12.14157 = 1.17929 PER ATOM
NO. OF FILLED LEVELS = 162
IONIZATION POTENTIAL = 10.680955 EV
HOMO LUMO ENERGIES (EV) = -10.681 -0.300
MOLECULAR WEIGHT = 845.2508
Pressure required to constrain translation vectors
Tv( 107) Pressure: 0.05 GPa
Tv( 108) Pressure: 0.75 GPa
Tv( 109) Pressure: -0.21 GPa
SCF CALCULATIONS = 16
WALL-CLOCK TIME = 3 MINUTES AND 51.922 SECONDS
COMPUTATION TIME = 3 MINUTES AND 50.376 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Hexa-aqua-magnesium dihydrogen ethylenediaminetetra-acetate (AQMEDA)
Mg -0.20130883 +1 0.01845254 +1 0.10421778 +1
C -4.92441579 +1 -0.05015246 +1 -1.37643652 +1
C -3.88985187 +1 1.06888046 +1 -1.49649151 +1
C -6.54227866 +1 1.02670196 +1 -2.91501403 +1
C -6.19402412 +1 1.60935619 +1 -4.29302039 +1
H -5.63221044 +1 0.10970235 +1 -0.52713393 +1
H -4.39550707 +1 -1.01555413 +1 -1.15139368 +1
H -7.62397194 +1 0.75280075 +1 -2.85290781 +1
H -6.38817822 +1 1.82150325 +1 -2.13619168 +1
H -4.88325227 +1 -0.15573141 +1 -3.46531099 +1
H -7.27046719 +1 -1.44449794 +1 -2.06244086 +1
H -5.73037912 +1 -2.28855202 +1 -2.41524598 +1
N -5.63803081 +1 -0.15835912 +1 -2.69085162 +1
O -3.54124990 +1 1.35681267 +1 -2.66072846 +1
O -3.46257164 +1 1.62132179 +1 -0.46865596 +1
O -6.57070537 +1 2.77042233 +1 -4.54199857 +1
O -5.51148849 +1 0.88175435 +1 -5.03577121 +1
C -6.83153102 +1 -1.68601015 +1 -4.22366129 +1
H -5.95248648 +1 -1.72765242 +1 -4.92315820 +1
H -7.46664659 +1 -0.84076665 +1 -4.59411829 +1
N -7.62085283 +1 -2.96457693 +1 -4.27724757 +1
C -8.40591697 +1 -3.04726877 +1 -5.55319183 +1
C -6.72702619 +1 -4.16523705 +1 -4.09402490 +1
H -8.33875308 +1 -2.95875346 +1 -3.46567586 +1
C -9.43697361 +1 -4.15954554 +1 -5.39975494 +1
H -7.74810935 +1 -3.18557243 +1 -6.44805030 +1
H -8.94406128 +1 -2.07404911 +1 -5.73001073 +1
C -7.06629585 +1 -4.77662330 +1 -2.72349136 +1
H -5.64314454 +1 -3.89874886 +1 -4.14221271 +1
H -6.89151887 +1 -4.93079282 +1 -4.89458214 +1
O -9.68580544 +1 -4.51286989 +1 -4.22881952 +1
O -9.97667259 +1 -4.64978477 +1 -6.41352666 +1
O -6.70808011 +1 -5.94698491 +1 -2.49619065 +1
O -7.71922082 +1 -4.04875530 +1 -1.95294306 +1
C -6.39347098 +1 -1.45548979 +1 -2.76654875 +1
C -3.27531813 +1 4.49599094 +1 0.15976656 +1
C -1.36969166 +1 5.94145110 +1 -0.38518613 +1
C -0.17512912 +1 6.69223718 +1 0.20373705 +1
C -0.97538957 +1 3.84375020 +1 0.86001685 +1
C -0.78009225 +1 3.68575904 +1 2.37208457 +1
H -1.10481360 +1 5.41247548 +1 -1.33779837 +1
H -2.15620955 +1 6.69144168 +1 -0.67202284 +1
H -1.33017355 +1 2.89204643 +1 0.39713915 +1
H 0.03089540 +1 4.03490725 +1 0.39243192 +1
H -2.05360470 +1 5.51755107 +1 1.55280527 +1
H -3.15994600 +1 3.84398372 +1 -0.75289931 +1
H -3.88711203 +1 5.37421958 +1 -0.17203236 +1
N -1.92619460 +1 4.98646020 +1 0.62622963 +1
O -0.18622291 +1 6.91382109 +1 1.43891319 +1
O 0.74743014 +1 7.02171991 +1 -0.55695030 +1
O 0.18204969 +1 2.99411369 +1 2.75159782 +1
O -1.57132433 +1 4.31378948 +1 3.09841043 +1
C -3.97317091 +1 3.74977713 +1 1.30919166 +1
H -4.07691490 +1 4.39427813 +1 2.22653310 +1
H -3.37013519 +1 2.86155716 +1 1.63111675 +1
N -5.32684854 +1 3.27860650 +1 0.84095028 +1
C -5.90692946 +1 2.31558628 +1 1.83484161 +1
C -6.26298579 +1 4.43238947 +1 0.59362694 +1
H -5.19949948 +1 2.74503704 +1 -0.08840408 +1
C -7.07616361 +1 1.57509866 +1 1.18355172 +1
H -6.20661191 +1 2.83086422 +1 2.78254745 +1
H -5.12857799 +1 1.56335428 +1 2.13676978 +1
C -6.48143277 +1 4.54781420 +1 -0.92399688 +1
H -5.86398698 +1 5.39228555 +1 0.99741877 +1
H -7.25698017 +1 4.27494139 +1 1.09272872 +1
O -7.10085425 +1 1.57252455 +1 -0.06599334 +1
O -7.92509835 +1 1.02576977 +1 1.90526234 +1
O -7.48911209 +1 5.16355331 +1 -1.31695928 +1
O -5.63668086 +1 3.97644229 +1 -1.63597023 +1
H -0.04465076 +1 -2.15790562 +1 1.78779301 +1
H 1.35206109 +1 -1.46139123 +1 1.49072334 +1
H -1.26061891 +1 -1.74856578 +1 -1.52358934 +1
H -2.38811586 +1 -1.41761677 +1 -0.49462118 +1
H -2.05729278 +1 -0.04999771 +1 1.94605142 +1
H -2.50692713 +1 0.89447822 +1 0.77355708 +1
O 0.40020200 +1 -1.28546864 +1 1.63247227 +1
O -1.65293224 +1 -0.99161362 +1 -1.00839623 +1
O -1.72570720 +1 0.67525774 +1 1.33452597 +1
O -0.60109032 +1 1.27973892 +1 -1.54581500 +1
O 1.22837903 +1 1.06151205 +1 1.22976375 +1
O 1.45068267 +1 -0.51782456 +1 -1.05162981 +1
H -0.20185876 +1 2.20261212 +1 -1.53421289 +1
H -1.56252890 +1 1.42355979 +1 -1.58510972 +1
H 0.84100856 +1 1.80169420 +1 1.76181217 +1
H 1.98604932 +1 1.46802828 +1 0.75148957 +1
H 1.76857293 +1 0.23660148 +1 -1.62840317 +1
H 2.19473668 +1 -0.68300202 +1 -0.42919566 +1
H -8.75677408 +1 -1.57130387 +1 -0.24154761 +1
H -7.68378783 +1 -0.61630172 +1 0.34751842 +1
H -9.45525511 +1 -3.59602380 +1 2.66758206 +1
H -9.04085629 +1 -4.46316890 +1 1.42961323 +1
H -7.02082891 +1 -3.85717011 +1 -0.43462337 +1
H -6.48790598 +1 -4.80147733 +1 0.68760819 +1
Mg -7.14490859 +1 -2.65299069 +1 1.91379910 +1
O -7.85506553 +1 -1.55404687 +1 0.14810565 +1
O -8.66179963 +1 -4.02709159 +1 2.23622632 +1
O -6.44790528 +1 -3.86344677 +1 0.38725733 +1
O -6.50630062 +1 -3.71997523 +1 3.59865712 +1
O -5.70590920 +1 -1.18686166 +1 1.47693972 +1
O -7.75264400 +1 -1.25107234 +1 3.30787515 +1
H -5.60295151 +1 -3.59755025 +1 3.98496520 +1
H -6.73617094 +1 -4.66300495 +1 3.61644258 +1
H -4.91365648 +1 -1.59243303 +1 1.02716323 +1
H -5.31805820 +1 -0.70308643 +1 2.24954159 +1
H -7.18507841 +1 -1.22914814 +1 4.13091913 +1
H -7.67975342 +1 -0.34286611 +1 2.93294720 +1
Tv 2.95869091 +1 -5.01546459 +1 4.78556433 +1
Tv 10.01228642 +1 8.21491876 +1 2.55958283 +1
Tv 3.98955660 +1 -3.08440593 +1 -5.93256426 +1