SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 01:33:37 2021
No. of days remaining = 364
Empirical Formula: C44 H32 O16 = 92 atoms
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
6-(Pyran-4-one-2-yl)-1,4-dioxocine (CUWWEW)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -339.83353 KCAL/MOL = -1421.86347 KJ/MOL
H.o.F. per unit cell = -84.95838 KCAL, for 4 unit cells, unit cell = C11 H8 O4
TOTAL ENERGY = -10549.45150 EV
ELECTRONIC ENERGY = -37432014.76060 EV
CORE-CORE REPULSION = 37421465.30911 EV
VOLUME OF UNIT CELL = 838.777 CUBIC ANGSTROMS
DENSITY = 1.617 GRAMS/CC
A = 8.189 ANGSTROMS
B = 10.380 ANGSTROMS
C = 10.279 ANGSTROMS
ALPHA = 90.958 DEGREES
BETA = 73.776 DEGREES
GAMMA = 90.653 DEGREES
GRADIENT NORM = 18.46014 = 1.92460 PER ATOM
NO. OF FILLED LEVELS = 152
IONIZATION POTENTIAL = 9.650296 EV
HOMO LUMO ENERGIES (EV) = -9.650 -1.197
MOLECULAR WEIGHT = 816.7272
Pressure required to constrain translation vectors
Tv( 93) Pressure: 0.23 GPa
Tv( 94) Pressure: 1.37 GPa
Tv( 95) Pressure: 0.48 GPa
SCF CALCULATIONS = 24
WALL-CLOCK TIME = 3 MINUTES AND 36.210 SECONDS
COMPUTATION TIME = 3 MINUTES AND 34.289 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CCDC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
6-(Pyran-4-one-2-yl)-1,4-dioxocine (CUWWEW)
O 0.25819701 +1 0.37444320 +1 0.15335592 +1
C -0.07666613 +1 -7.06366977 +1 -1.07566232 +1
C -0.47500418 +1 -6.92646508 +1 -2.34396480 +1
O -0.03213436 +1 -5.97773571 +1 -3.24167724 +1
C -0.41811602 +1 -4.69758936 +1 -2.91125420 +1
C 0.36826336 +1 -3.92875503 +1 -2.13386085 +1
C 1.59962646 +1 -4.42201988 +1 -1.54324371 +1
C 1.73260391 +1 -5.52956903 +1 -0.81072694 +1
C 0.01505101 +1 -2.53759316 +1 -1.87291637 +1
C 0.45174574 +1 -1.72763073 +1 -0.88559445 +1
C -0.09046234 +1 -0.38288003 +1 -0.73970039 +1
C -1.11415350 +1 -0.02157237 +1 -1.71281455 +1
C -1.46556462 +1 -0.89581578 +1 -2.67180430 +1
O -0.92912865 +1 -2.13502365 +1 -2.78671995 +1
H -0.40439056 +1 -7.88535306 +1 -0.42184839 +1
H -1.13391934 +1 -7.61811036 +1 -2.86468850 +1
H -1.33530736 +1 -4.40882934 +1 -3.42432854 +1
H 2.49325756 +1 -3.81187272 +1 -1.74622085 +1
H 2.66480113 +1 -5.91686845 +1 -0.39540863 +1
H 1.21781461 +1 -2.04544484 +1 -0.17718481 +1
H -1.58500599 +1 0.95631818 +1 -1.62984096 +1
H -2.19938932 +1 -0.78753147 +1 -3.47647025 +1
O 0.70487670 +1 -6.28441623 +1 -0.29146511 +1
O 1.84575317 +1 -1.25690453 +1 -5.51370367 +1
C 2.59956829 +1 -2.05265425 +1 -4.71801052 +1
C 3.04357795 +1 -1.88140782 +1 -3.46873113 +1
O 2.69009178 +1 -0.87274256 +1 -2.59799437 +1
C 3.11510817 +1 0.37380111 +1 -3.00143535 +1
C 2.32783440 +1 1.13944326 +1 -3.78035200 +1
C 1.05538798 +1 0.67325529 +1 -4.30252580 +1
C 0.85650720 +1 -0.45212107 +1 -4.99108702 +1
C 2.72334625 +1 2.50097704 +1 -4.12137911 +1
C 2.33997584 +1 3.24669109 +1 -5.17847637 +1
C 2.90651423 +1 4.57191979 +1 -5.39053150 +1
C 3.90822503 +1 4.97787163 +1 -4.41266640 +1
C 4.20872284 +1 4.16380253 +1 -3.38524861 +1
O 3.64031743 +1 2.94774988 +1 -3.20144986 +1
O 2.58998079 +1 5.28143188 +1 -6.33364135 +1
H 2.86040138 +1 -2.91978977 +1 -5.34250732 +1
H 3.66951063 +1 -2.59280187 +1 -2.93443197 +1
H 4.06450961 +1 0.64357548 +1 -2.53819311 +1
H 0.19373235 +1 1.32280963 +1 -4.08411278 +1
H -0.10108788 +1 -0.82273314 +1 -5.36291761 +1
H 1.60193805 +1 2.88228876 +1 -5.89388836 +1
H 4.40098268 +1 5.93813358 +1 -4.54555662 +1
H 4.92035730 +1 4.31177318 +1 -2.56769878 +1
O -3.88017889 +1 2.10215948 +1 -1.38077814 +1
C -3.23052314 +1 3.02880632 +1 -0.62548144 +1
C -2.83107012 +1 2.95346506 +1 0.64793857 +1
O -3.12906762 +1 1.97698562 +1 1.56794500 +1
C -2.77730551 +1 0.69453229 +1 1.21580242 +1
C -3.60903932 +1 -0.09299447 +1 0.50752751 +1
C -4.86546375 +1 0.39135351 +1 -0.03852046 +1
C -4.97461935 +1 1.45894464 +1 -0.83130490 +1
C -3.26991387 +1 -1.48874066 +1 0.25039273 +1
C -3.71855895 +1 -2.29731470 +1 -0.73235068 +1
C -3.17313447 +1 -3.63985582 +1 -0.88986068 +1
C -2.14826018 +1 -4.00795365 +1 0.07815926 +1
C -1.78611981 +1 -3.13486167 +1 1.03462862 +1
O -2.31943616 +1 -1.89506571 +1 1.15592514 +1
O -3.52481780 +1 -4.39061964 +1 -1.78728758 +1
H -2.99866589 +1 3.87008745 +1 -1.29006444 +1
H -2.28271072 +1 3.73790422 +1 1.17131961 +1
H -1.83210795 +1 0.40921850 +1 1.68008385 +1
H -5.76267506 +1 -0.17651367 +1 0.24035015 +1
H -5.88717186 +1 1.88199068 +1 -1.24631573 +1
H -4.49075862 +1 -1.97791741 +1 -1.43314853 +1
H -1.68010923 +1 -4.98546391 +1 -0.01199281 +1
H -1.03944306 +1 -3.24218172 +1 1.82813006 +1
O 2.81648214 +1 7.50556507 +1 4.56684016 +1
C 2.03950089 +1 8.27717597 +1 3.77113285 +1
C 1.62101295 +1 8.10127411 +1 2.51384489 +1
O 2.02670788 +1 7.10693312 +1 1.64847780 +1
C 1.62294267 +1 5.84770179 +1 2.03289487 +1
C 2.40761993 +1 5.09274933 +1 2.82547881 +1
C 3.65841267 +1 5.58378462 +1 3.37317128 +1
C 3.82418594 +1 6.71856243 +1 4.05558495 +1
C 2.02756784 +1 3.72179430 +1 3.14932791 +1
C 2.41109493 +1 2.96067610 +1 4.19542389 +1
C 1.82748232 +1 1.63940155 +1 4.39673315 +1
C 0.81746835 +1 1.25266847 +1 3.41882118 +1
C 0.52624318 +1 2.07674137 +1 2.39755802 +1
O 1.11164945 +1 3.28626279 +1 2.22321476 +1
O 2.13564143 +1 0.91893943 +1 5.33345832 +1
H 1.74017115 +1 9.12728874 +1 4.40296822 +1
H 0.98136043 +1 8.79298644 +1 1.96967123 +1
H 0.69220806 +1 5.55681704 +1 1.54521699 +1
H 4.53762209 +1 4.94979204 +1 3.18044926 +1
H 4.77173705 +1 7.10998668 +1 4.43111187 +1
H 3.15578614 +1 3.30533244 +1 4.91417847 +1
H 0.30843587 +1 0.30021729 +1 3.54813796 +1
H -0.18871362 +1 1.94900456 +1 1.57893998 +1
Tv -8.12389691 +1 0.16408828 +1 -1.01412418 +1
Tv -0.12276870 +1 -10.37614706 +1 0.25983473 +1
Tv -4.06288205 +1 0.45619753 +1 9.43104700 +1