SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 17:51:51 2021
No. of days remaining = 364
Empirical Formula: C24 H60 O12 I4 Sr2 = 102 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(1,2-Dimethoxyethane-O,O')-diiodo-strontium(ii) (FOGRUP)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -856.89020 KCAL/MOL = -3585.22859 KJ/MOL
H.o.F. per unit cell = -428.44510 KCAL, for 2 unit cells, unit cell = C12 H30 O6 I2 Sr1
TOTAL ENERGY = -8239.91772 EV
ELECTRONIC ENERGY = -17525234.10344 EV
CORE-CORE REPULSION = 17516994.18572 EV
VOLUME OF UNIT CELL = 1086.728 CUBIC ANGSTROMS
DENSITY = 1.870 GRAMS/CC
A = 13.841 ANGSTROMS
B = 10.292 ANGSTROMS
C = 7.814 ANGSTROMS
ALPHA = 87.629 DEGREES
BETA = 77.810 DEGREES
GAMMA = 88.118 DEGREES
GRADIENT NORM = 9.68491 = 0.95895 PER ATOM
NO. OF FILLED LEVELS = 130
IONIZATION POTENTIAL = 8.332806 EV
HOMO LUMO ENERGIES (EV) = -8.333 -0.736
MOLECULAR WEIGHT = 1223.5888
Pressure required to constrain translation vectors
Tv( 103) Pressure: 0.04 GPa
Tv( 104) Pressure: 0.11 GPa
Tv( 105) Pressure: -0.01 GPa
SCF CALCULATIONS = 27
WALL-CLOCK TIME = 4 MINUTES AND 34.207 SECONDS
COMPUTATION TIME = 4 MINUTES AND 28.654 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
tris(1,2-Dimethoxyethane-O,O')-diiodo-strontium(ii) (FOGRUP)
I -1.84506360 +1 1.37160125 +1 -0.29232845 +1
I 7.63004054 +1 -0.54019074 +1 -0.26872778 +1
Sr 3.56687719 +1 0.48421973 +1 -0.09615864 +1
O 3.78557873 +1 -1.53864259 +1 0.84958131 +1
O 2.88885819 +1 -1.18298778 +1 -1.62809815 +1
O 3.86133124 +1 1.30490846 +1 -2.14876635 +1
O 1.93149297 +1 1.93174869 +1 -0.47207458 +1
O 4.84302524 +1 2.18730009 +1 0.62359149 +1
O 3.27370393 +1 0.76896790 +1 2.14390876 +1
C 4.45829667 +1 -1.87381661 +1 2.05929344 +1
H 3.94718150 +1 -2.72750339 +1 2.52356297 +1
H 4.35627660 +1 -0.98410470 +1 2.69166832 +1
H 5.51248822 +1 -2.09577477 +1 1.86236379 +1
C 3.90621026 +1 -2.59835803 +1 -0.10183993 +1
H 3.92164578 +1 -3.58459696 +1 0.39655006 +1
H 4.86426892 +1 -2.44011796 +1 -0.62950294 +1
C 2.68427050 +1 -2.44484249 +1 -0.99421025 +1
H 2.61491827 +1 -3.26521745 +1 -1.73306507 +1
H 1.74043386 +1 -2.38904505 +1 -0.42094668 +1
C 2.15237826 +1 -1.06206799 +1 -2.83833240 +1
H 2.31571495 +1 -1.92835691 +1 -3.48827612 +1
H 2.57045750 +1 -0.16132329 +1 -3.31042711 +1
H 1.08737701 +1 -0.93608386 +1 -2.61729008 +1
C 4.96877829 +1 1.09620592 +1 -3.01134101 +1
H 4.64532345 +1 1.09145277 +1 -4.05943979 +1
H 5.34829954 +1 0.10649700 +1 -2.72232804 +1
H 5.72945660 +1 1.86510162 +1 -2.83540288 +1
C 3.05652590 +1 2.43458727 +1 -2.51323062 +1
H 2.97195813 +1 2.51788171 +1 -3.61082151 +1
H 3.55470070 +1 3.33500808 +1 -2.10846314 +1
C 1.70607718 +1 2.16065006 +1 -1.85911457 +1
H 0.98358332 +1 2.97759549 +1 -2.03365578 +1
H 1.22808894 +1 1.21757610 +1 -2.19304458 +1
C 1.75807707 +1 3.10252720 +1 0.32092802 +1
H 2.64004640 +1 3.74468830 +1 0.22430175 +1
H 1.63504123 +1 2.70686096 +1 1.33747884 +1
H 0.83886572 +1 3.62847862 +1 0.04044260 +1
C 5.69675318 +1 3.05763510 +1 -0.10464954 +1
H 5.58955924 +1 4.07960527 +1 0.28328878 +1
H 5.31436826 +1 3.01447917 +1 -1.13194460 +1
H 6.73418578 +1 2.70523724 +1 -0.05011883 +1
C 5.21716381 +1 2.06160297 +1 1.99564535 +1
H 5.78313191 +1 2.94480330 +1 2.34872933 +1
H 5.86752431 +1 1.17150882 +1 2.07410203 +1
C 3.88426336 +1 1.92069526 +1 2.73036519 +1
H 4.02738957 +1 1.75466254 +1 3.81116814 +1
H 3.22413030 +1 2.79626592 +1 2.57590974 +1
C 2.04199664 +1 0.40815940 +1 2.76613775 +1
H 2.05592459 +1 0.60373167 +1 3.84352150 +1
H 1.96832374 +1 -0.67435808 +1 2.59034685 +1
H 1.22207096 +1 0.96381907 +1 2.29101806 +1
I 12.23952948 +1 -6.84805613 +1 -3.47042103 +1
I 3.13192417 +1 -5.20225744 +1 -4.40226845 +1
Sr 6.60478759 +1 -5.93508734 +1 -3.71675186 +1
O 6.50940841 +1 -3.68229467 +1 -3.81941768 +1
O 7.37449797 +1 -5.16486305 +1 -5.84103364 +1
O 6.44486262 +1 -7.69456293 +1 -5.12326877 +1
O 8.31876855 +1 -7.30916145 +1 -3.27506865 +1
O 5.50122729 +1 -7.08103517 +1 -2.12158808 +1
O 6.99094258 +1 -5.03676314 +1 -1.61171617 +1
C 5.72801011 +1 -2.87650911 +1 -2.94139138 +1
H 6.28597738 +1 -1.95529833 +1 -2.72955776 +1
H 5.62552080 +1 -3.48324792 +1 -2.03314600 +1
H 4.74327187 +1 -2.65673276 +1 -3.36725120 +1
C 6.54701535 +1 -3.10115674 +1 -5.12377174 +1
H 6.70610862 +1 -2.00894354 +1 -5.04605584 +1
H 5.57149153 +1 -3.29609880 +1 -5.60893593 +1
C 7.71469561 +1 -3.77807429 +1 -5.82362663 +1
H 7.84453946 +1 -3.38728046 +1 -6.85200464 +1
H 8.66644916 +1 -3.66477120 +1 -5.27264827 +1
C 8.17790246 +1 -5.88593742 +1 -6.77075317 +1
H 8.15374755 +1 -5.41974862 +1 -7.76087119 +1
H 7.70747996 +1 -6.87804034 +1 -6.81343276 +1
H 9.20990190 +1 -5.95221693 +1 -6.40738740 +1
C 5.33605886 +1 -8.05373871 +1 -5.93817690 +1
H 5.66540815 +1 -8.62654160 +1 -6.81327574 +1
H 4.91167458 +1 -7.09400161 +1 -6.26073994 +1
H 4.60664268 +1 -8.61883798 +1 -5.35019399 +1
C 7.30009231 +1 -8.80828070 +1 -4.83043290 +1
H 7.44636054 +1 -9.42748322 +1 -5.73375070 +1
H 6.80952011 +1 -9.40727552 +1 -4.04154745 +1
C 8.60785689 +1 -8.17767195 +1 -4.36676941 +1
H 9.36716534 +1 -8.93735934 +1 -4.10816895 +1
H 9.07363137 +1 -7.49821424 +1 -5.10835424 +1
C 8.51006461 +1 -7.93888946 +1 -2.01154054 +1
H 7.68484200 +1 -8.63195916 +1 -1.81590960 +1
H 8.52122452 +1 -7.10563381 +1 -1.29723551 +1
H 9.48166884 +1 -8.44439519 +1 -1.97978286 +1
C 4.73608946 +1 -8.26676681 +1 -2.25867768 +1
H 4.88733453 +1 -8.90748695 +1 -1.38013210 +1
H 5.15503509 +1 -8.75475322 +1 -3.14868980 +1
H 3.67707241 +1 -8.01973183 +1 -2.39928196 +1
C 5.09633552 +1 -6.27604483 +1 -1.01318569 +1
H 4.57268373 +1 -6.86906599 +1 -0.23909128 +1
H 4.39613009 +1 -5.51456885 +1 -1.39901993 +1
C 6.41280380 +1 -5.70481577 +1 -0.48806414 +1
H 6.25867616 +1 -4.98618582 +1 0.33419267 +1
H 7.10194330 +1 -6.50553344 +1 -0.15454272 +1
C 8.22366944 +1 -4.39482239 +1 -1.29587378 +1
H 8.18962197 +1 -3.92081873 +1 -0.30818102 +1
H 8.32081438 +1 -3.62271576 +1 -2.07193149 +1
H 9.03573638 +1 -5.13167470 +1 -1.33506935 +1
Tv -11.06729795 +1 7.99020181 +1 -2.29225962 +1
Tv -0.56533884 +1 2.65078855 +1 9.92867926 +1
Tv -5.90557335 +1 -4.94348079 +1 1.31861838 +1