SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 20:53:17 2021
No. of days remaining = 365
Empirical Formula: C18 H36 N2 O18 Be2 Na2 = 78 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1347.09698 KCAL/MOL = -5636.25375 KJ/MOL
H.o.F. per unit cell = -673.54849 KCAL, for 2 unit cells, unit cell = C9 H18 N1 O9 Be1 Na1
TOTAL ENERGY = -8476.78174 EV
ELECTRONIC ENERGY = -30657709.81662 EV
CORE-CORE REPULSION = 30649233.03488 EV
VOLUME OF UNIT CELL = 666.759 CUBIC ANGSTROMS
DENSITY = 1.575 GRAMS/CC
A = 11.408 ANGSTROMS
B = 6.103 ANGSTROMS
C = 11.336 ANGSTROMS
ALPHA = 90.607 DEGREES
BETA = 57.661 DEGREES
GAMMA = 90.068 DEGREES
GRADIENT NORM = 3.67561 = 0.41618 PER ATOM
NO. OF FILLED LEVELS = 116
IONIZATION POTENTIAL = 11.095846 EV
HOMO LUMO ENERGIES (EV) = -11.096 0.733
MOLECULAR WEIGHT = 632.4889
Pressure required to constrain translation vectors
Tv( 79) Pressure: 0.06 GPa
Tv( 80) Pressure: -0.05 GPa
Tv( 81) Pressure: 0.00 GPa
SCF CALCULATIONS = 29
WALL-CLOCK TIME = 4 MINUTES AND 18.391 SECONDS
COMPUTATION TIME = 4 MINUTES AND 9.590 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium (nitrilotripropionato)-beryllium(ii) trihydrate (YOMHAJ)
Be 0.06107827 +1 -0.07685325 +1 -0.14919372 +1
Na -5.00866010 +1 2.28300737 +1 -3.77649021 +1
Na -5.89135055 +1 4.56499363 +1 -1.95036510 +1
O -5.08978321 +1 4.76675139 +1 -4.38147552 +1
H -4.36400223 +1 5.41395933 +1 -4.35507086 +1
H -5.44240476 +1 4.75633019 +1 -5.30174288 +1
O -2.68373237 +1 1.93291991 +1 -4.82616659 +1
H -2.06636341 +1 1.95442768 +1 -4.07217165 +1
H -2.15829379 +1 2.15203898 +1 -5.63255930 +1
O -3.94598715 +1 2.87725769 +1 -1.54268643 +1
H -4.15433307 +1 2.55645511 +1 -0.64649415 +1
H -2.98784132 +1 2.70542765 +1 -1.68452408 +1
O -4.97289964 +1 -0.24110377 +1 -3.20629121 +1
H -5.88037582 +1 -0.44402886 +1 -2.92201692 +1
H -4.37828947 +1 -0.92438471 +1 -2.81926553 +1
O -7.29342537 +1 2.52454086 +1 -2.75308397 +1
H -8.08730037 +1 2.94026217 +1 -3.13763448 +1
H -7.54805711 +1 1.59536379 +1 -2.53553623 +1
O -6.08659118 +1 1.55137237 +1 -6.03167671 +1
H -6.13374730 +1 2.39284794 +1 -6.51763421 +1
H -6.77034839 +1 0.96481572 +1 -6.43065761 +1
N 0.54796758 +1 -1.38422914 +1 -1.18027199 +1
C 0.02641995 +1 -1.11064154 +1 -2.55618883 +1
C 0.04707568 +1 0.39377057 +1 -2.82372476 +1
C -0.95748908 +1 1.13013553 +1 -1.96822229 +1
O -1.21135384 +1 0.72528963 +1 -0.77819459 +1
O -1.52894661 +1 2.13402201 +1 -2.41793219 +1
H -1.02057606 +1 -1.49680792 +1 -2.64007218 +1
H 0.61538110 +1 -1.67056111 +1 -3.32509520 +1
H -0.14118044 +1 0.59539335 +1 -3.90425943 +1
H 1.06053794 +1 0.82663274 +1 -2.63221988 +1
O 1.29005497 +1 0.96246021 +1 0.12325317 +1
O -0.44654086 +1 -0.59758431 +1 1.30941660 +1
C 2.04322458 +1 -1.44511973 +1 -1.17113101 +1
C -0.03082345 +1 -2.65003674 +1 -0.62706801 +1
C 2.31710591 +1 0.34458898 +1 0.58345401 +1
C -1.33016332 +1 -1.51736725 +1 1.20236839 +1
C 2.56802451 +1 -1.10037838 +1 0.22057695 +1
H 2.44599803 +1 -0.71785803 +1 -1.91931606 +1
H 2.40542657 +1 -2.45131454 +1 -1.50287370 +1
C -1.41304785 +1 -2.37025560 +1 -0.04152928 +1
H 0.64643341 +1 -3.04939600 +1 0.16966727 +1
H -0.07256049 +1 -3.44660194 +1 -1.41173289 +1
O 3.12138560 +1 0.92483199 +1 1.33002489 +1
O -2.13726217 +1 -1.70861188 +1 2.12583576 +1
H 3.65661642 +1 -1.32707283 +1 0.28222858 +1
H 2.11095208 +1 -1.75170562 +1 1.00638796 +1
H -1.93981017 +1 -3.32729564 +1 0.17762355 +1
H -2.07241734 +1 -1.85199787 +1 -0.78238881 +1
Be -10.48188632 +1 5.35174359 +1 -6.71942746 +1
N -9.92623652 +1 4.10324615 +1 -7.78636942 +1
C -9.11398168 +1 4.74039666 +1 -8.87259552 +1
C -8.29275389 +1 5.89270320 +1 -8.29857593 +1
C -9.17674219 +1 7.04885091 +1 -7.89181509 +1
O -10.32701574 +1 6.83837220 +1 -7.37497613 +1
O -8.77119963 +1 8.21191545 +1 -8.05285637 +1
H -9.79847030 +1 5.12302319 +1 -9.67093921 +1
H -8.45939772 +1 3.98546409 +1 -9.37595104 +1
H -7.52761986 +1 6.22367782 +1 -9.03911900 +1
H -7.69313537 +1 5.56713770 +1 -7.41359191 +1
O -9.63656866 +1 5.39155858 +1 -5.32846891 +1
O -12.06356787 +1 5.18303917 +1 -6.35987321 +1
C -9.09900730 +1 3.13268882 +1 -7.00349514 +1
C -11.13016692 +1 3.42376602 +1 -8.36131659 +1
C -9.49915634 +1 4.24068670 +1 -4.78328611 +1
C -12.77770706 +1 5.08562032 +1 -7.42091497 +1
C -9.66976215 +1 2.97931596 +1 -5.59590987 +1
H -8.04477572 +1 3.50259060 +1 -6.94812985 +1
H -9.04189152 +1 2.14506458 +1 -7.52826680 +1
C -12.21798602 +1 4.44901506 +1 -8.67093624 +1
H -11.51587407 +1 2.67743380 +1 -7.62121469 +1
H -10.85688623 +1 2.83403646 +1 -9.27367582 +1
O -9.24510740 +1 4.16305187 +1 -3.57161055 +1
O -13.94698057 +1 5.50216107 +1 -7.42436501 +1
H -9.18792491 +1 2.11588724 +1 -5.07933736 +1
H -10.75522895 +1 2.71401273 +1 -5.62303612 +1
H -13.03625753 +1 3.96655649 +1 -9.25354867 +1
H -11.84514578 +1 5.25573400 +1 -9.34889017 +1
Tv 10.68740680 +1 1.04958811 +1 3.84843723 +1
Tv -1.76802141 +1 4.56563721 +1 3.64322364 +1
Tv 3.82263162 +1 -5.81912283 +1 8.94634543 +1