SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 07:49:17 2021
No. of days remaining = 364
Empirical Formula: C20 H56 O18 Ba2 Br4 = 100 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bromo-(15-crown-5)-triaqua-barium bromide monohydrate (LIFDAG)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1323.13772 KCAL/MOL = -5536.00822 KJ/MOL
H.o.F. per unit cell = -661.56886 KCAL, for 2 unit cells, unit cell = C10 H28 O9 Ba1 Br2
TOTAL ENERGY = -9469.13600 EV
ELECTRONIC ENERGY = -24052731.87722 EV
CORE-CORE REPULSION = 24043262.74123 EV
VOLUME OF UNIT CELL = 995.438 CUBIC ANGSTROMS
DENSITY = 1.967 GRAMS/CC
A = 7.020 ANGSTROMS
B = 14.384 ANGSTROMS
C = 9.916 ANGSTROMS
ALPHA = 88.654 DEGREES
BETA = 91.875 DEGREES
GAMMA = 84.295 DEGREES
GRADIENT NORM = 11.03412 = 1.10341 PER ATOM
NO. OF FILLED LEVELS = 138
IONIZATION POTENTIAL = 9.015670 EV
HOMO LUMO ENERGIES (EV) = -9.016 0.069
MOLECULAR WEIGHT = 1178.9276
Pressure required to constrain translation vectors
Tv( 101) Pressure: 0.04 GPa
Tv( 102) Pressure: 0.74 GPa
Tv( 103) Pressure: 0.26 GPa
SCF CALCULATIONS = 28
WALL-CLOCK TIME = 5 MINUTES AND 27.117 SECONDS
COMPUTATION TIME = 5 MINUTES AND 24.475 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Bromo-(15-crown-5)-triaqua-barium bromide monohydrate (LIFDAG)
Ba -0.12267818 +1 -0.05195482 +1 -0.49250307 +1
Br 5.75975292 +1 -0.21238727 +1 0.14524742 +1
O 8.88614815 +1 1.42942140 +1 0.59234548 +1
O 4.97378815 +1 1.65564314 +1 -2.74871776 +1
O 8.34710034 +1 3.86519107 +1 -1.26503419 +1
O 7.30936398 +1 0.27357265 +1 -5.64160634 +1
C 6.45764331 +1 -0.84407464 +1 -5.42646742 +1
H 6.21246721 +1 -1.23404560 +1 -6.43309434 +1
H 5.51582433 +1 -0.56912493 +1 -4.91725507 +1
O 7.26533304 +1 -1.29409246 +1 -3.28685513 +1
C 7.26245645 +1 -1.84121690 +1 -4.59923169 +1
H 6.76981320 +1 -2.83060795 +1 -4.57753025 +1
H 8.31277954 +1 -1.93815068 +1 -4.96345912 +1
O 9.79062544 +1 -0.62679512 +1 -2.05287012 +1
C 7.99249694 +1 -2.03252308 +1 -2.32588564 +1
H 7.62785584 +1 -3.06789057 +1 -2.26414862 +1
H 7.70018712 +1 -1.48777191 +1 -1.39102609 +1
O 10.25107359 +1 2.06198645 +1 -2.63005529 +1
C 9.49935053 +1 -1.92798807 +1 -2.54173223 +1
H 10.05950465 +1 -2.67048543 +1 -1.94556595 +1
H 9.80537224 +1 -2.01110232 +1 -3.61561522 +1
O 8.26254549 +1 3.01597412 +1 -4.44906792 +1
C 11.13211083 +1 -0.20414512 +1 -2.27451725 +1
H 11.80605203 +1 -0.80986909 +1 -1.64065864 +1
H 11.40092908 +1 -0.35743879 +1 -3.33832933 +1
C 11.13176167 +1 1.26402120 +1 -1.86262721 +1
H 12.14634496 +1 1.69721147 +1 -1.88628579 +1
H 10.67456980 +1 1.40785801 +1 -0.85169663 +1
C 10.43888955 +1 2.06738667 +1 -4.04024885 +1
H 10.02014845 +1 1.12602010 +1 -4.45100836 +1
H 11.50888863 +1 2.14473979 +1 -4.29115279 +1
C 9.65039670 +1 3.29992415 +1 -4.48511590 +1
H 9.75307091 +1 4.13447932 +1 -3.75850758 +1
H 9.97291281 +1 3.65213432 +1 -5.47904959 +1
C 7.70830381 +1 2.59035861 +1 -5.69195422 +1
H 8.48366655 +1 2.20990206 +1 -6.37982754 +1
H 7.22176298 +1 3.48728647 +1 -6.13346253 +1
C 6.68942777 +1 1.51532836 +1 -5.33816502 +1
H 6.46442271 +1 1.52749117 +1 -4.24278813 +1
H 5.75324520 +1 1.61683093 +1 -5.91691253 +1
H 8.84625478 +1 0.75828341 +1 1.26856745 +1
H 4.30522399 +1 0.97225502 +1 -2.67831960 +1
H 7.83093857 +1 4.40299272 +1 -1.91015149 +1
H 9.46475064 +1 2.13810713 +1 0.91289278 +1
H 4.60270571 +1 2.36713029 +1 -3.30984234 +1
H 9.26857629 +1 3.88699454 +1 -1.54907928 +1
Ba 7.50937824 +1 1.32221817 +1 -1.79063793 +1
Br 1.62489633 +1 1.47837276 +1 -2.42851380 +1
O -1.53208028 +1 -0.26934292 +1 -2.84515481 +1
O 2.42701819 +1 -0.30417743 +1 0.41726479 +1
O 0.65523197 +1 -2.65517027 +1 -0.94860391 +1
O 0.18370103 +1 1.13409699 +1 2.53441051 +1
C 1.24746219 +1 2.07616895 +1 2.39889516 +1
H 1.66391587 +1 2.31101699 +1 3.39445191 +1
H 2.02390616 +1 1.62626307 +1 1.74423492 +1
O 0.40135924 +1 2.85537750 +1 0.39402827 +1
C 0.59675447 +1 3.28689072 +1 1.73475948 +1
H 1.27864098 +1 4.15740858 +1 1.72127319 +1
H -0.36410620 +1 3.56886935 +1 2.22147120 +1
O -2.27760102 +1 2.10320798 +1 -0.36066246 +1
C -0.51246239 +1 3.60562115 +1 -0.37528306 +1
H -0.20545076 +1 4.66097244 +1 -0.41897767 +1
H -0.36835269 +1 3.14303894 +1 -1.38129599 +1
O -2.95801044 +1 -0.58382155 +1 0.41955548 +1
C -1.95104304 +1 3.41349024 +1 0.08759750 +1
H -2.63783438 +1 4.14074172 +1 -0.38203280 +1
H -2.08151269 +1 3.45839823 +1 1.19748297 +1
O -1.12823742 +1 -1.43272987 +1 2.32258041 +1
C -3.61214431 +1 1.73793176 +1 -0.01513452 +1
H -4.30391784 +1 2.36982926 +1 -0.60414223 +1
H -3.77458698 +1 1.91724236 +1 1.06679061 +1
C -3.72589583 +1 0.26985100 +1 -0.40259178 +1
H -4.77801289 +1 -0.06305328 +1 -0.42202598 +1
H -3.23789499 +1 0.06689311 +1 -1.38895562 +1
C -3.32322921 +1 -0.63323452 +1 1.79411524 +1
H -3.04869099 +1 0.32859491 +1 2.27073412 +1
H -4.40702478 +1 -0.80652542 +1 1.89766837 +1
C -2.49914442 +1 -1.80709694 +1 2.31716931 +1
H -2.51097429 +1 -2.66486151 +1 1.60548541 +1
H -2.83107429 +1 -2.16101100 +1 3.30554302 +1
C -0.66478230 +1 -0.82016519 +1 3.52202879 +1
H -1.42460595 +1 -0.12210764 +1 3.92413028 +1
H -0.46392904 +1 -1.62557983 +1 4.25679695 +1
C 0.61293881 +1 -0.10608942 +1 3.09383442 +1
H 1.13492826 +1 -0.65040770 +1 2.26937004 +1
H 1.30124290 +1 0.05249158 +1 3.94219550 +1
H -1.45959428 +1 0.41364614 +1 -3.50829224 +1
H 3.10866013 +1 0.26196445 +1 0.06169784 +1
H 0.49185961 +1 -3.01160973 +1 -0.04877905 +1
H -2.16765197 +1 -0.92247414 +1 -3.17805935 +1
H 2.86391217 +1 -1.08120007 +1 0.80627478 +1
H 1.51002111 +1 -3.02056585 +1 -1.21128236 +1
Br 3.41634090 +1 -2.83067307 +1 2.41830784 +1
Br 4.08508026 +1 3.97011467 +1 -5.04170009 +1
O 0.23584962 +1 -3.58731608 +1 1.49669983 +1
O 6.76079818 +1 5.16680523 +1 -2.96750075 +1
H 1.03518055 +1 -3.64837254 +1 2.03886429 +1
H -0.27792962 +1 -2.85175944 +1 1.87386673 +1
H 5.87290634 +1 5.10043077 +1 -2.58401350 +1
H 6.75531790 +1 4.67195316 +1 -3.79679650 +1
Tv -2.82072882 +1 4.93458238 +1 4.12036683 +1
Tv -7.73062639 +1 -9.09058285 +1 8.03082130 +1
Tv -7.60337272 +1 0.49106849 +1 -6.34605982 +1