SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 06:01:07 2021
No. of days remaining = 364
Empirical Formula: C40 H56 N4 O8 S4 Br4 = 116 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
V (BOQWIN)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -356.25395 KCAL/MOL = -1490.56653 KJ/MOL
H.o.F. per unit cell = -89.06349 KCAL, for 4 unit cells, unit cell = C10 H14 N1 O2 S1 Br1
TOTAL ENERGY = -10374.55092 EV
ELECTRONIC ENERGY = -35493270.87414 EV
CORE-CORE REPULSION = 35482896.32322 EV
VOLUME OF UNIT CELL = 1169.200 CUBIC ANGSTROMS
DENSITY = 1.660 GRAMS/CC
A = 7.792 ANGSTROMS
B = 15.696 ANGSTROMS
C = 9.562 ANGSTROMS
ALPHA = 90.448 DEGREES
BETA = 91.008 DEGREES
GAMMA = 90.329 DEGREES
GRADIENT NORM = 16.23635 = 1.50751 PER ATOM
NO. OF FILLED LEVELS = 168
IONIZATION POTENTIAL = 10.119407 EV
HOMO LUMO ENERGIES (EV) = -10.119 -0.362
MOLECULAR WEIGHT = 1168.7604
Pressure required to constrain translation vectors
Tv( 117) Pressure: 0.18 GPa
Tv( 118) Pressure: 0.41 GPa
Tv( 119) Pressure: 0.22 GPa
SCF CALCULATIONS = 26
WALL-CLOCK TIME = 8 MINUTES AND 16.002 SECONDS
COMPUTATION TIME = 8 MINUTES AND 7.676 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
V (BOQWIN)
O -0.21968626 +1 0.56147475 +1 -0.06736333 +1
S 2.72961549 +1 3.27218510 +1 9.24479433 +1
O 3.84210403 +1 2.34727652 +1 9.28138890 +1
O 2.55187282 +1 4.13923220 +1 10.38657304 +1
N 2.84534281 +1 4.27087518 +1 7.78889580 +1
C 1.30841407 +1 4.64181394 +1 5.79126960 +1
H 1.02072578 +1 5.70700064 +1 5.98268785 +1
C 1.85946083 +1 3.99752567 +1 7.02436120 +1
C 0.88596010 +1 2.83867744 +1 7.40731058 +1
C 1.12941701 +1 1.75320121 +1 6.32947698 +1
H 2.20134717 +1 1.51869513 +1 6.19890721 +1
H 0.66087138 +1 0.79734985 +1 6.61010796 +1
C 0.50343089 +1 2.35876335 +1 5.04919819 +1
H 1.19120251 +1 2.36485897 +1 4.19424571 +1
H -0.36439178 +1 1.77649413 +1 4.69233277 +1
C 0.05738077 +1 3.76883135 +1 5.49290611 +1
H -0.67211771 +1 4.23667696 +1 4.82287446 +1
C 1.17044922 +1 2.45779729 +1 8.83353021 +1
H 1.23649145 +1 1.35463008 +1 8.97379192 +1
H 0.35598789 +1 2.77572488 +1 9.51316891 +1
C -0.47833501 +1 3.47269139 +1 6.96014120 +1
C -0.87712341 +1 4.72518273 +1 7.72718289 +1
H -1.70307155 +1 5.23789195 +1 7.21800958 +1
H -0.07044390 +1 5.46343018 +1 7.83769960 +1
H -1.21914212 +1 4.48641457 +1 8.74187214 +1
C -1.65388747 +1 2.50869673 +1 7.00363970 +1
H -1.42144718 +1 1.51421965 +1 6.61119459 +1
H -2.50118944 +1 2.89749570 +1 6.42313931 +1
H -2.01624629 +1 2.35836454 +1 8.03312060 +1
Br 2.65683507 +1 4.72524526 +1 4.38435735 +1
Br -1.61712207 +1 2.85417658 +1 -3.36844837 +1
S -1.32266515 +1 4.34176182 +1 1.51222289 +1
O -2.43901992 +1 5.24709041 +1 1.67763911 +1
O -1.01649223 +1 3.46190737 +1 2.61718394 +1
N -1.57026668 +1 3.35442782 +1 0.06520792 +1
C -0.19333382 +1 2.94184310 +1 -2.03751538 +1
H 0.08699056 +1 1.87348575 +1 -1.84628302 +1
C -0.64767844 +1 3.61400426 +1 -0.77868295 +1
C 0.36760050 +1 4.76543349 +1 -0.48089636 +1
C 0.07733132 +1 5.83968746 +1 -1.55770712 +1
H -0.99563691 +1 6.09934400 +1 -1.61769861 +1
H 0.59095767 +1 6.78576669 +1 -1.32623031 +1
C 0.59728423 +1 5.19757561 +1 -2.86731712 +1
H -0.15225372 +1 5.18787975 +1 -3.66816578 +1
H 1.44446786 +1 5.75649954 +1 -3.30150818 +1
C 1.04911417 +1 3.78716104 +1 -2.42992639 +1
H 1.72580273 +1 3.29592394 +1 -3.13829200 +1
C 0.18060983 +1 5.17660593 +1 0.95359210 +1
H 0.09475584 +1 6.28127925 +1 1.07074574 +1
H 1.05000733 +1 4.89248375 +1 1.57741963 +1
C 1.68683306 +1 4.09428802 +1 -1.00649902 +1
C 2.10496051 +1 2.84527612 +1 -0.24304405 +1
H 2.84508793 +1 2.27636644 +1 -0.81982526 +1
H 1.27882562 +1 2.15397995 +1 -0.02258707 +1
H 2.56576458 +1 3.09940125 +1 0.71996528 +1
C 2.88889366 +1 5.02360142 +1 -1.06983039 +1
H 2.65502904 +1 6.01837875 +1 -1.46121217 +1
H 3.67456878 +1 4.59923456 +1 -1.71097009 +1
H 3.33725070 +1 5.17790701 +1 -0.07605240 +1
Br -0.85510383 +1 -1.79103054 +1 4.99417912 +1
S -1.22567615 +1 -0.46498779 +1 0.09894550 +1
O -1.39810884 +1 -1.40208801 +1 -0.98723723 +1
N -0.90481640 +1 -1.38343161 +1 1.57589682 +1
C -2.27486673 +1 -1.88976339 +1 3.66046543 +1
H -2.43917493 +1 -2.98579830 +1 3.49551607 +1
C -1.87202751 +1 -1.20737192 +1 2.39044868 +1
C -2.99652653 +1 -0.17903755 +1 2.04407464 +1
C -2.83207310 +1 0.95290384 +1 3.08763800 +1
H -1.79450857 +1 1.33110083 +1 3.14389904 +1
H -3.44366061 +1 1.82967902 +1 2.82404239 +1
C -3.29381507 +1 0.29982927 +1 4.41343322 +1
H -2.55134250 +1 0.38892156 +1 5.21623797 +1
H -4.19453601 +1 0.78775066 +1 4.82452713 +1
C -3.60100800 +1 -1.16186622 +1 4.01678250 +1
H -4.23794326 +1 -1.69586245 +1 4.73227832 +1
C -2.82434384 +1 0.21338561 +1 0.60237160 +1
H -2.84967135 +1 1.31923732 +1 0.45982499 +1
H -3.64752185 +1 -0.17452399 +1 -0.02787014 +1
C -4.24925765 +1 -0.96462735 +1 2.57761783 +1
C -4.53853254 +1 -2.27327813 +1 1.85424963 +1
H -5.24175070 +1 -2.88257137 +1 2.43802671 +1
H -3.65266624 +1 -2.89795923 +1 1.67423505 +1
H -4.99992394 +1 -2.09882650 +1 0.87401714 +1
C -5.53994102 +1 -0.16064735 +1 2.60055417 +1
H -5.43151686 +1 0.83825923 +1 3.03211384 +1
H -6.31195879 +1 -0.68208736 +1 3.18496763 +1
H -5.95059477 +1 -0.02155906 +1 1.58790343 +1
Br -5.30120422 +1 -0.78964509 +1 -2.77173951 +1
S -5.27343982 +1 -2.17440028 +1 -7.65924712 +1
O -6.29017307 +1 -3.20322236 +1 -7.70491015 +1
O -5.19536538 +1 -1.27284623 +1 -8.78519156 +1
N -5.47807307 +1 -1.22488939 +1 -6.18304568 +1
C -3.97074254 +1 -0.71525170 +1 -4.19683397 +1
H -3.80413524 +1 0.37795397 +1 -4.37815578 +1
C -4.46018894 +1 -1.40214333 +1 -5.43279197 +1
C -3.36983851 +1 -2.44369139 +1 -5.84439135 +1
C -3.48439738 +1 -3.56490173 +1 -4.78337399 +1
H -4.52305948 +1 -3.91839927 +1 -4.64636563 +1
H -2.91572711 +1 -4.45923126 +1 -5.08132655 +1
C -2.91794203 +1 -2.91133026 +1 -3.49873423 +1
H -3.59425053 +1 -2.99367942 +1 -2.63887653 +1
H -1.99052197 +1 -3.40412213 +1 -3.16003615 +1
C -2.63209066 +1 -1.45255988 +1 -3.92208627 +1
H -1.95286232 +1 -0.91958493 +1 -3.24673494 +1
C -3.63378000 +1 -2.82940200 +1 -7.27384872 +1
H -3.59494072 +1 -3.93170831 +1 -7.43136969 +1
H -2.86536602 +1 -2.41294818 +1 -7.95453454 +1
C -2.07799828 +1 -1.66799715 +1 -5.39727266 +1
C -1.82311092 +1 -0.37923563 +1 -6.16584815 +1
H -1.07060896 +1 0.23194341 +1 -5.65073864 +1
H -2.71074666 +1 0.25580849 +1 -6.29074089 +1
H -1.44125259 +1 -0.58135611 +1 -7.17537533 +1
C -0.79751795 +1 -2.48751353 +1 -5.43464594 +1
H -0.92456955 +1 -3.51366194 +1 -5.07786084 +1
H -0.01762520 +1 -2.01710839 +1 -4.81882740 +1
H -0.39280145 +1 -2.56367534 +1 -6.45657291 +1
Tv -7.77095436 +1 -0.50979614 +1 0.25109635 +1
Tv -0.40513925 +1 -0.17530635 +1 -15.68952389 +1
Tv -0.45858814 +1 9.55128200 +1 -0.02014224 +1