SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Mon Feb 22 23:13:06 2021
No. of days remaining = 365
Empirical Formula: C24 H48 N4 O24 Sr2 = 102 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-bis(nitrato-O,O')-strontium (JAWWAF)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -989.45493 KCAL/MOL = -4139.87941 KJ/MOL
H.o.F. per unit cell = -494.72746 KCAL, for 2 unit cells, unit cell = C12 H24 N2 O12 Sr1
TOTAL ENERGY = -11457.63417 EV
ELECTRONIC ENERGY = -36299206.64707 EV
CORE-CORE REPULSION = 36287749.01289 EV
VOLUME OF UNIT CELL = 861.972 CUBIC ANGSTROMS
DENSITY = 1.834 GRAMS/CC
A = 7.470 ANGSTROMS
B = 15.052 ANGSTROMS
C = 7.762 ANGSTROMS
ALPHA = 90.090 DEGREES
BETA = 99.003 DEGREES
GAMMA = 89.570 DEGREES
GRADIENT NORM = 9.78228 = 0.96859 PER ATOM
NO. OF FILLED LEVELS = 156
IONIZATION POTENTIAL = 9.454564 EV
HOMO LUMO ENERGIES (EV) = -9.455 0.787
MOLECULAR WEIGHT = 951.8956
Pressure required to constrain translation vectors
Tv( 103) Pressure: 0.07 GPa
Tv( 104) Pressure: 0.55 GPa
Tv( 105) Pressure: 0.12 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 4 MINUTES AND 14.289 SECONDS
COMPUTATION TIME = 4 MINUTES AND 5.972 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
(18-Crown-6)-bis(nitrato-O,O')-strontium (JAWWAF)
Sr -0.10875754 +1 -0.52634405 +1 -0.19251690 +1
O 2.26389756 +1 0.10732305 +1 -0.14164266 +1
O 1.26798500 +1 3.17367058 +1 0.17109920 +1
O -1.75634532 +1 2.68487015 +1 1.01775931 +1
O -0.58437643 +1 -0.90446061 +1 -2.38845110 +1
O -0.33745047 +1 1.09096614 +1 -1.75877328 +1
O -0.93379451 +1 0.69975625 +1 -3.82446401 +1
N -0.62660994 +1 0.31476695 +1 -2.70585460 +1
C 2.64132012 +1 1.41314520 +1 -0.58991028 +1
H 2.01033978 +1 1.63202780 +1 -1.47137026 +1
H 3.70624169 +1 1.43886611 +1 -0.88440155 +1
C 2.36187303 +1 2.36478742 +1 0.57579622 +1
H 2.13998755 +1 1.79801730 +1 1.50314615 +1
H 3.20911535 +1 3.05017676 +1 0.76652335 +1
C 0.40679517 +1 3.56744938 +1 1.23402492 +1
H 0.82443616 +1 4.49456753 +1 1.66526072 +1
H 0.34715437 +1 2.78447971 +1 2.01724293 +1
C -0.96414351 +1 3.78076139 +1 0.58616980 +1
H -1.46892705 +1 4.70043893 +1 0.93916657 +1
H -0.88541218 +1 3.81331265 +1 -0.51686054 +1
C -2.72389437 +1 2.26916584 +1 0.06217047 +1
H -2.24326705 +1 2.08884329 +1 -0.91853384 +1
H -3.48044856 +1 3.07122706 +1 -0.05316882 +1
C 3.12010092 +1 -0.91260916 +1 -0.65729227 +1
H 3.06267558 +1 -0.91669496 +1 -1.76640278 +1
H 4.16352651 +1 -0.72514047 +1 -0.34294472 +1
O -2.65090186 +1 -0.08926145 +1 0.00228229 +1
C -3.27095683 +1 -1.33485583 +1 0.31487375 +1
H -2.99707367 +1 -1.60592566 +1 1.35212342 +1
H -4.37512813 +1 -1.25924278 +1 0.23649294 +1
C -2.71493437 +1 -2.31800572 +1 -0.71156813 +1
O -1.35496243 +1 -2.48173525 +1 -0.32194126 +1
C -3.31617627 +1 0.99649597 +1 0.65613852 +1
H -3.13286997 +1 0.91879232 +1 1.74798160 +1
H -4.40382422 +1 0.93181789 +1 0.46333584 +1
O 1.29297116 +1 -2.33827780 +1 -0.65914426 +1
C 0.67303216 +1 -3.58585467 +1 -0.33590464 +1
C -0.67416481 +1 -3.50469419 +1 -1.04947634 +1
H -1.23155548 +1 -4.45615294 +1 -0.99014239 +1
H -0.57323898 +1 -3.19564316 +1 -2.10710781 +1
H 1.29569426 +1 -4.42381357 +1 -0.70639068 +1
H 0.57080635 +1 -3.66203331 +1 0.76771246 +1
C 2.57802313 +1 -2.20343277 +1 -0.05252997 +1
H 2.45423563 +1 -2.15670540 +1 1.04610582 +1
H 3.21119476 +1 -3.07620001 +1 -0.30506966 +1
O 0.34370344 +1 0.41563138 +1 1.77828388 +1
N 0.19615270 +1 -0.62354947 +1 2.47728347 +1
O -0.15386843 +1 -1.63131158 +1 1.81679496 +1
O 0.38558794 +1 -0.63725443 +1 3.68642287 +1
H -2.75144310 +1 -1.91123162 +1 -1.74241946 +1
H -3.24161998 +1 -3.28825315 +1 -0.66275829 +1
Sr -2.91015984 +1 -5.07586207 +1 7.01158650 +1
O -0.36333011 +1 -5.01645411 +1 6.48194859 +1
O -1.61659867 +1 -5.87913023 +1 8.77619669 +1
O -4.27401535 +1 -5.48884270 +1 8.85955347 +1
O -3.25541758 +1 -6.42860963 +1 5.23284878 +1
O -3.04613982 +1 -7.34155756 +1 7.11928455 +1
O -3.44738880 +1 -8.59725143 +1 5.37740245 +1
N -3.25787956 +1 -7.50315907 +1 5.89135916 +1
C 0.27213178 +1 -5.88381849 +1 7.41897889 +1
H -0.00369314 +1 -6.92505609 +1 7.16708194 +1
H 1.37542102 +1 -5.78215604 +1 7.37213920 +1
C -0.25738964 +1 -5.45111984 +1 8.78482873 +1
H -0.22242114 +1 -4.35087811 +1 8.92097193 +1
H 0.29206042 +1 -5.95199381 +1 9.60463077 +1
C -2.27484258 +1 -5.69959915 +1 10.03211656 +1
H -1.70801392 +1 -6.20228669 +1 10.83664421 +1
H -2.35299661 +1 -4.61858530 +1 10.25366468 +1
C -3.63688985 +1 -6.35084683 +1 9.80617480 +1
H -4.24135375 +1 -6.39295920 +1 10.73274227 +1
H -3.55902856 +1 -7.37220798 +1 9.37810996 +1
C -5.55906300 +1 -5.97517995 +1 8.46807347 +1
H -5.43435662 +1 -6.93891312 +1 7.93788025 +1
H -6.19262187 +1 -6.13620501 +1 9.36188746 +1
C 0.28131004 +1 -5.06426176 +1 5.20432922 +1
H 0.09724640 +1 -6.06216133 +1 4.75289046 +1
H 1.36972485 +1 -4.92076714 +1 5.33722766 +1
O -5.25843826 +1 -4.85373672 +1 6.43383044 +1
C -5.64020591 +1 -3.84852955 +1 5.48695944 +1
H -5.01094817 +1 -2.96158127 +1 5.69992313 +1
H -6.70631403 +1 -3.57742586 +1 5.60206339 +1
C -5.35894763 +1 -4.44168993 +1 4.10513446 +1
O -4.25962650 +1 -3.70901420 +1 3.58565495 +1
C -6.10753274 +1 -4.86100667 +1 7.58273420 +1
H -6.05115976 +1 -3.87109830 +1 8.08256877 +1
H -7.15083490 +1 -5.05932975 +1 7.27574430 +1
O -1.20974391 +1 -4.60721650 +1 3.47660330 +1
C -2.06906808 +1 -3.74807316 +1 2.74470619 +1
C -3.42505953 +1 -4.45989313 +1 2.71139643 +1
H -3.89036960 +1 -4.44296445 +1 1.71120488 +1
H -3.32333514 +1 -5.50791978 +1 3.05903392 +1
H -1.61708323 +1 -3.63791476 +1 1.74024309 +1
H -2.14741016 +1 -2.74665188 +1 3.20650883 +1
C -0.33427292 +1 -3.94005883 +1 4.37566314 +1
H -0.89237186 +1 -3.21641381 +1 4.99930150 +1
H 0.42080166 +1 -3.38836800 +1 3.78091945 +1
O -2.39147330 +1 -3.29390058 +1 8.37284737 +1
N -2.39538359 +1 -2.45639003 +1 7.43312022 +1
O -2.72859070 +1 -2.94946737 +1 6.32302489 +1
O -2.09170570 +1 -1.28173946 +1 7.58304416 +1
H -5.13271974 +1 -5.52460839 +1 4.18083232 +1
H -6.20284671 +1 -4.29472164 +1 3.40554786 +1
Tv 4.87978332 +1 -2.85463237 +1 -4.88190671 +1
Tv -0.06788711 +1 12.88770297 +1 -7.77672657 +1
Tv -6.59751295 +1 -2.14868591 +1 -3.47975388 +1