SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 14:43:13 2021
No. of days remaining = 364
Empirical Formula: C12 H52 N4 O20 Sr4 Cl8 = 100 atoms
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-((mu-3-L-alanine-O,O,O',O')-chloro-triaqua-strontium chloride) (BOPYOV)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2255.30575 KCAL/MOL = -9436.19927 KJ/MOL
H.o.F. per unit cell = -563.82644 KCAL, for 4 unit cells, unit cell = C3 H13 N1 O5 Sr1 Cl2
TOTAL ENERGY = -11075.45067 EV
ELECTRONIC ENERGY = -37441065.35037 EV
CORE-CORE REPULSION = 37429989.89969 EV
VOLUME OF UNIT CELL = 415.091 CUBIC ANGSTROMS
DENSITY = 2.414 GRAMS/CC
A = 7.873 ANGSTROMS
B = 8.261 ANGSTROMS
C = 6.382 ANGSTROMS
ALPHA = 89.940 DEGREES
BETA = 89.753 DEGREES
GAMMA = 89.539 DEGREES
VOLUME OF CLUSTER = 830.18179 ANGSTROMS**3 = 499.947 CM**3/MOLE
GRADIENT NORM = 6.17727 = 0.61773 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 9.763530 EV
HOMO LUMO ENERGIES (EV) = -9.764 0.773
MOLECULAR WEIGHT = 1206.6616
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.17 GPa
Tv( 102) Pressure: 0.01 GPa
Tv( 103) Pressure: 0.03 GPa
SCF CALCULATIONS = 139
WALL-CLOCK TIME = 54 MINUTES AND 49.547 SECONDS
COMPUTATION TIME = 53 MINUTES AND 39.841 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
catena-((mu-3-L-alanine-O,O,O',O')-chloro-triaqua-strontium chloride) (BOPYOV)
Sr 0.08768977 +1 0.04582426 +1 0.34680830 +1
Cl -2.13954266 +1 0.17464082 +1 -3.47537170 +1
O 0.36457339 +1 1.32183121 +1 -1.44745345 +1
O -0.33221795 +1 -0.00438108 +1 2.51584685 +1
C 0.33802571 +1 1.93808958 +1 -2.52669165 +1
C -0.62570194 +1 3.11520230 +1 -2.69737481 +1
H -0.87588138 +1 3.27751379 +1 -3.78283942 +1
C 0.07877656 +1 4.33049037 +1 -2.10721545 +1
H 1.00037732 +1 4.56655036 +1 -2.65940632 +1
H 0.36610769 +1 4.16220352 +1 -1.05559416 +1
H -0.55624526 +1 5.22721713 +1 -2.14086781 +1
N -1.89838482 +1 2.84388554 +1 -1.92955748 +1
H -1.71686884 +1 2.18797531 +1 -1.12867779 +1
H -2.62480364 +1 2.41357026 +1 -2.53342583 +1
H -2.28567957 +1 3.72517891 +1 -1.53801696 +1
O 1.67285132 +1 -0.01058708 +1 5.61717938 +1
H 0.86539923 +1 0.22946681 +1 6.11975603 +1
H 2.09613055 +1 -0.66172147 +1 6.22708667 +1
O 0.11789164 +1 -2.99375039 +1 3.16464904 +1
H 0.64662776 +1 -3.80043450 +1 3.25185496 +1
H -0.67059115 +1 -3.07391823 +1 3.77658616 +1
O -5.41973157 +1 0.69226384 +1 1.27466354 +1
H -5.25096333 +1 1.29774859 +1 2.02004610 +1
H -4.54463001 +1 0.54143061 +1 0.83078788 +1
O 2.01702054 +1 -1.35755693 +1 1.72122791 +1
O 2.16315560 +1 -0.60757336 +1 -0.31322285 +1
Sr 1.20832329 +1 -1.15501362 +1 3.73939294 +1
Cl -2.68467729 +1 0.48595550 +1 -0.05155967 +1
C 2.59017311 +1 -1.32758762 +1 0.62315142 +1
C 3.76642350 +1 -2.29167437 +1 0.39194167 +1
H 4.48974160 +1 -1.87031851 +1 -0.35565939 +1
C 3.17883236 +1 -3.60786979 +1 -0.10124235 +1
H 2.68402732 +1 -3.48994354 +1 -1.07711143 +1
H 2.43906836 +1 -4.02024406 +1 0.60133389 +1
H 3.95412362 +1 -4.37607564 +1 -0.24618132 +1
N 4.47272611 +1 -2.51494126 +1 1.71677588 +1
H 3.81775351 +1 -2.28268732 +1 2.50933088 +1
H 5.31316858 +1 -1.91869803 +1 1.83340758 +1
H 4.75226774 +1 -3.50844430 +1 1.82228515 +1
O -0.62100629 +1 -2.05025114 +1 0.80633559 +1
H -0.07899999 +1 -2.78480364 +1 0.47996290 +1
H -0.63218741 +1 -2.18706429 +1 1.77316740 +1
O 1.00081537 +1 1.89640838 +1 1.22349931 +1
H 0.40336162 +1 2.65017520 +1 1.34954999 +1
H 1.34508680 +1 1.60559467 +1 2.11023438 +1
O -0.55486842 +1 -1.09702664 +1 -1.45079338 +1
H -0.99040537 +1 -1.95646931 +1 -1.50699059 +1
H -1.04706219 +1 -0.48743868 +1 -2.09243908 +1
Cl -3.22988209 +1 -3.02855467 +1 -4.97601091 +1
Cl -0.77981946 +1 -4.16462525 +1 -1.33194466 +1
Sr -1.45818894 +1 -1.65262529 +1 6.30292918 +1
Cl -3.67337834 +1 -1.56223992 +1 2.46835481 +1
O -1.19442521 +1 -0.43556963 +1 4.45316609 +1
O -1.85635274 +1 -1.75049079 +1 8.48964430 +1
C -1.20351261 +1 0.21360526 +1 3.39297975 +1
C -2.15331105 +1 1.40629334 +1 3.24303856 +1
H -2.41885931 +1 1.57420033 +1 2.16160956 +1
C -1.43564271 +1 2.61644369 +1 3.82814072 +1
H -0.51725058 +1 2.84962424 +1 3.26996988 +1
H -1.14142775 +1 2.44683634 +1 4.87755923 +1
H -2.06648948 +1 3.51731184 +1 3.80209685 +1
N -3.41626905 +1 1.14700735 +1 4.03297738 +1
H -3.21990947 +1 0.50784255 +1 4.84220479 +1
H -4.14981584 +1 0.69990520 +1 3.44915044 +1
H -3.80001998 +1 2.03568265 +1 4.41134418 +1
O 0.12014804 +1 -1.69389549 +1 11.57472739 +1
H -0.70689179 +1 -1.44576074 +1 12.04281607 +1
H 0.51957463 +1 -2.32571128 +1 12.21613652 +1
O -1.43109383 +1 -4.71913141 +1 9.10590561 +1
H -0.91811377 +1 -5.53222237 +1 9.19698609 +1
H -2.22548579 +1 -4.78554091 +1 9.70716784 +1
O -6.94192966 +1 -1.01804277 +1 7.23210523 +1
H -6.80690543 +1 -0.39891690 +1 7.97592609 +1
H -6.06059392 +1 -1.13913734 +1 6.79332995 +1
O 0.48599355 +1 -3.05497870 +1 7.68252550 +1
O 0.58605653 +1 -2.34126987 +1 5.62917334 +1
Sr -0.31009142 +1 -2.88235563 +1 9.69878535 +1
Cl -4.21487699 +1 -1.20850412 +1 5.90055239 +1
C 1.03734899 +1 -3.03450681 +1 6.57421879 +1
C 2.22187337 +1 -3.98683162 +1 6.34363971 +1
H 2.94556572 +1 -3.55940319 +1 5.59970117 +1
C 1.63942370 +1 -5.30348728 +1 5.84662641 +1
H 1.15279102 +1 -5.18543844 +1 4.86637457 +1
H 0.89242880 +1 -5.71278538 +1 6.54343128 +1
H 2.41584238 +1 -6.07153087 +1 5.70973178 +1
N 2.92258899 +1 -4.20959814 +1 7.67145258 +1
H 2.25198763 +1 -4.02662637 +1 8.46244721 +1
H 3.74132274 +1 -3.58462487 +1 7.80606212 +1
H 3.24042638 +1 -5.19133333 +1 7.75713740 +1
O -2.20739136 +1 -3.72510521 +1 6.77125974 +1
H -1.65292521 +1 -4.46184259 +1 6.46798166 +1
H -2.25135446 +1 -3.85656096 +1 7.73937812 +1
O -0.49536134 +1 0.15769574 +1 7.17936958 +1
H -1.05489641 +1 0.93940233 +1 7.30680694 +1
H -0.15783967 +1 -0.14121107 +1 8.07062693 +1
O -2.06687222 +1 -2.82597889 +1 4.50382312 +1
H -2.53095318 +1 -3.66890545 +1 4.44461597 +1
H -2.51536275 +1 -2.21013869 +1 3.83907622 +1
Cl -4.76222219 +1 -4.76665194 +1 0.97460146 +1
Cl -2.28748116 +1 -5.87872081 +1 4.63896948 +1
Tv 7.60824854 +1 0.10285225 +1 2.02331904 +1
Tv -0.61469853 +1 7.94804831 +1 2.16621034 +1
Tv -3.06027239 +1 -3.46556689 +1 11.89784522 +1