SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:01:06 2021
No. of days remaining = 364
Empirical Formula: C44 H44 N12 O8 S4 = 112 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
VI (UJIRIO01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -287.31586 KCAL/MOL = -1202.12956 KJ/MOL
H.o.F. per unit cell = -71.82897 KCAL, for 4 unit cells, unit cell = C11 H11 N3 O2 S1
TOTAL ENERGY = -11303.71408 EV
ELECTRONIC ENERGY = -33168306.23784 EV
CORE-CORE REPULSION = 33157002.52377 EV
VOLUME OF UNIT CELL = 1098.862 CUBIC ANGSTROMS
DENSITY = 1.507 GRAMS/CC
A = 9.085 ANGSTROMS
B = 13.703 ANGSTROMS
C = 8.858 ANGSTROMS
ALPHA = 90.586 DEGREES
BETA = 90.614 DEGREES
GAMMA = 94.729 DEGREES
GRADIENT NORM = 21.46031 = 2.02781 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 8.240430 EV
HOMO LUMO ENERGIES (EV) = -8.240 -0.431
MOLECULAR WEIGHT = 997.1472
Pressure required to constrain translation vectors
Tv( 113) Pressure: 0.67 GPa
Tv( 114) Pressure: 1.02 GPa
Tv( 115) Pressure: 0.61 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 5 MINUTES AND 11.455 SECONDS
COMPUTATION TIME = 5 MINUTES AND 6.174 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
VI (UJIRIO01)
N -0.03052183 +1 -0.23038822 +1 -0.23405804 +1
H -0.52990097 +1 2.39884233 +1 4.12220273 +1
C 1.06742667 +1 1.53668791 +1 3.03556906 +1
C 2.02061410 +1 1.78129361 +1 2.01498713 +1
H 2.65820035 +1 0.97695188 +1 1.67342314 +1
C 2.13055913 +1 3.03947162 +1 1.44205855 +1
H 2.86799768 +1 3.20931843 +1 0.64952159 +1
C 1.32846646 +1 4.08475118 +1 1.86276919 +1
H 1.40793189 +1 5.08034337 +1 1.43022865 +1
C 0.35090522 +1 3.85688939 +1 2.86079019 +1
N -0.47949855 +1 4.83587300 +1 3.28753476 +1
H -1.05445662 +1 4.72657711 +1 4.11057892 +1
H -0.40730812 +1 5.76069784 +1 2.85154367 +1
N 0.86772722 +1 0.43754015 +1 3.75800792 +1
S 1.46027891 +1 -1.10993392 +1 3.46967711 +1
O 1.04328217 +1 -1.60056896 +1 2.16008112 +1
O 0.99216501 +1 -1.90198063 +1 4.61647606 +1
C 3.21529228 +1 -1.10034609 +1 3.49572674 +1
C 3.92552752 +1 -0.11290081 +1 4.17579088 +1
H 3.40994716 +1 0.70958179 +1 4.68342200 +1
C 5.31670599 +1 -0.15410090 +1 4.21484099 +1
H 5.88179715 +1 0.62429138 +1 4.73529475 +1
C 6.00206475 +1 -1.18469225 +1 3.57448611 +1
H 7.09302816 +1 -1.22201964 +1 3.61808877 +1
C 5.29564492 +1 -2.16081194 +1 2.87572649 +1
H 5.84286648 +1 -2.94580918 +1 2.34583415 +1
C 3.90288686 +1 -2.12070466 +1 2.83961755 +1
H 3.36791254 +1 -2.89920564 +1 2.28260907 +1
N 0.22358090 +1 2.59375408 +1 3.42376275 +1
N 0.70822027 +1 -2.30483706 +1 -3.63911994 +1
H 0.02056486 +1 -2.18750104 +1 -2.86292335 +1
C 1.45902401 +1 -1.18632178 +1 -4.04463636 +1
C 2.23803050 +1 -1.29245963 +1 -5.22256915 +1
H 2.75884866 +1 -0.42251570 +1 -5.60084437 +1
C 2.30024239 +1 -2.48937142 +1 -5.92204689 +1
H 2.89428692 +1 -2.54832073 +1 -6.84431631 +1
C 1.61410979 +1 -3.60498708 +1 -5.47479158 +1
H 1.67806866 +1 -4.56186971 +1 -5.99129908 +1
C 0.77286604 +1 -3.50069748 +1 -4.34335805 +1
N -0.00301921 +1 -4.52677201 +1 -3.91968965 +1
H -0.46894472 +1 -4.51865853 +1 -3.02201372 +1
H 0.01660282 +1 -5.39555603 +1 -4.45187830 +1
N 1.35337928 +1 -0.16550900 +1 -3.19495997 +1
S 1.91667706 +1 1.40441491 +1 -3.39865328 +1
O 1.57355855 +1 1.95255759 +1 -4.70653254 +1
O 1.39455667 +1 2.13690947 +1 -2.23568519 +1
C 3.66558934 +1 1.43128842 +1 -3.29512918 +1
C 4.36505514 +1 0.40717121 +1 -2.66141142 +1
H 3.84156595 +1 -0.45667192 +1 -2.23681241 +1
C 5.75259084 +1 0.46946456 +1 -2.56922588 +1
H 6.31313766 +1 -0.33457561 +1 -2.08679254 +1
C 6.44019630 +1 1.55337621 +1 -3.11197617 +1
H 7.52894183 +1 1.59837381 +1 -3.03655729 +1
C 5.74258638 +1 2.56995384 +1 -3.76043217 +1
H 6.29608140 +1 3.39983156 +1 -4.20990056 +1
C 4.35308250 +1 2.51002792 +1 -3.85047295 +1
H 3.82205828 +1 3.31549743 +1 -4.37302844 +1
N -0.75627426 +1 2.00441208 +1 -0.38877029 +1
H -0.00729339 +1 2.19719250 +1 -1.09327175 +1
C -1.58002495 +1 3.06476905 +1 0.02496986 +1
C -2.53904213 +1 2.81964238 +1 1.03845321 +1
H -3.17302343 +1 3.62405712 +1 1.38634820 +1
C -2.65258940 +1 1.55933666 +1 1.60582088 +1
H -3.38083731 +1 1.38920995 +1 2.40654595 +1
C -1.85492926 +1 0.51480019 +1 1.17619857 +1
H -1.93231333 +1 -0.48229068 +1 1.60833620 +1
C -0.87913967 +1 0.74180538 +1 0.17746434 +1
H 0.51753416 +1 -0.13545966 +1 -1.08090497 +1
H -0.12897057 +1 -1.15747211 +1 0.18424248 +1
N -1.35678413 +1 4.18050272 +1 -0.66684404 +1
S -1.95866635 +1 5.71545814 +1 -0.34331323 +1
O -1.65030048 +1 6.16159164 +1 1.01089011 +1
O -1.42177887 +1 6.55731268 +1 -1.42070493 +1
C -3.70933808 +1 5.70646634 +1 -0.44940986 +1
C -4.39553854 +1 4.69965555 +1 -1.12322244 +1
H -3.86077337 +1 3.88042306 +1 -1.61611631 +1
C -5.78654893 +1 4.71685093 +1 -1.16889768 +1
H -6.33339842 +1 3.92066177 +1 -1.68082363 +1
C -6.49256202 +1 5.74330493 +1 -0.54460050 +1
H -7.58402209 +1 5.75398667 +1 -0.58620098 +1
C -5.80828749 +1 6.74517429 +1 0.14037529 +1
H -6.36911487 +1 7.53031799 +1 0.65408163 +1
C -4.41572110 +1 6.72724285 +1 0.18630289 +1
H -3.89382971 +1 7.51782272 +1 0.74016556 +1
N -0.47625875 +1 -1.54457122 +1 -7.31644077 +1
H 0.29433280 +1 -1.68582382 +1 -8.00615623 +1
C -1.30851877 +1 -2.63446428 +1 -7.00104849 +1
C -2.24787033 +1 -2.47944763 +1 -5.94997957 +1
H -2.87357811 +1 -3.31400475 +1 -5.66342291 +1
C -2.35445284 +1 -1.27403168 +1 -5.27326375 +1
H -3.07694334 +1 -1.17670376 +1 -4.45403932 +1
C -1.56356260 +1 -0.19301183 +1 -5.62190811 +1
H -1.64121585 +1 0.76142256 +1 -5.10375838 +1
C -0.59890086 +1 -0.33272805 +1 -6.64628239 +1
N 0.23537914 +1 0.67126155 +1 -7.00172080 +1
H 0.80304916 +1 0.62838271 +1 -7.83705164 +1
H 0.20658231 +1 1.54619203 +1 -6.47529397 +1
N -1.11168033 +1 -3.67476442 +1 -7.80554029 +1
S -1.65872377 +1 -5.25115804 +1 -7.60675279 +1
O -1.31089547 +1 -5.79565675 +1 -6.29733601 +1
O -1.12144078 +1 -5.97504001 +1 -8.76741458 +1
C -3.40770313 +1 -5.31074109 +1 -7.70817640 +1
C -4.13658175 +1 -4.32364412 +1 -8.36663109 +1
H -3.63955826 +1 -3.46579043 +1 -8.83153023 +1
C -5.52401365 +1 -4.41439627 +1 -8.43522480 +1
H -6.10553200 +1 -3.63718772 +1 -8.93732279 +1
C -6.18321183 +1 -5.49297798 +1 -7.84860664 +1
H -7.27174432 +1 -5.56604600 +1 -7.90488806 +1
C -5.45620043 +1 -6.47876569 +1 -7.18600204 +1
H -5.98459486 +1 -7.30836667 +1 -6.70879196 +1
C -4.06758486 +1 -6.38897864 +1 -7.11901753 +1
H -3.51393888 +1 -7.17598825 +1 -6.59121952 +1
Tv -9.08364536 +1 -0.06155112 +1 0.16431174 +1
Tv 0.88010664 +1 0.39798926 +1 -13.66913185 +1
Tv 0.04132395 +1 8.85047323 +1 0.35117707 +1