SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:34:47 2021
No. of days remaining = 365
Empirical Formula: C24 H44 O22 = 90 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sucrose
H=-530.9 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1118.46172 KCAL/MOL = -4679.64382 KJ/MOL
H.o.F. per unit cell = -559.23086 KCAL, for 2 unit cells, unit cell = C12 H22 O11
TOTAL ENERGY = -10040.14601 EV
ELECTRONIC ENERGY = -30186499.65492 EV
CORE-CORE REPULSION = 30176459.50891 EV
VOLUME OF UNIT CELL = 656.901 CUBIC ANGSTROMS
DENSITY = 1.731 GRAMS/CC
A = 10.372 ANGSTROMS
B = 8.474 ANGSTROMS
C = 7.689 ANGSTROMS
ALPHA = 90.064 DEGREES
BETA = 103.542 DEGREES
GAMMA = 90.558 DEGREES
GRADIENT NORM = 4.89622 = 0.51611 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 10.619972 EV
HOMO LUMO ENERGIES (EV) = -10.620 0.426
MOLECULAR WEIGHT = 684.5984
Pressure required to constrain translation vectors
Tv( 91) Pressure: 0.18 GPa
Tv( 92) Pressure: 0.17 GPa
Tv( 93) Pressure: 0.09 GPa
SCF CALCULATIONS = 25
WALL-CLOCK TIME = 3 MINUTES AND 44.906 SECONDS
COMPUTATION TIME = 3 MINUTES AND 40.914 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sucrose
H=-530.9 hr=nist
C 0.10843620 +1 -0.01726210 +1 -0.00644210 +1
H 1.21363570 +1 -0.16220753 +1 0.09533958 +1
C 1.62072790 +1 2.62469579 +1 0.08851548 +1
H 2.16251409 +1 3.51085825 +1 0.47979568 +1
H 2.36244205 +1 1.88455264 +1 -0.27136889 +1
C -0.40202804 +1 -0.21010866 +1 -1.45664879 +1
H 0.03312791 +1 -1.14182460 +1 -1.89003459 +1
C 0.65147689 +1 2.02057882 +1 1.11419168 +1
C -1.93951713 +1 -0.27465881 +1 -1.47101176 +1
H -2.40475875 +1 0.68523850 +1 -1.16772758 +1
C -0.08386724 +1 3.03472233 +1 2.03619146 +1
H 0.50668607 +1 3.97350443 +1 2.18509971 +1
C -2.36488369 +1 -1.44263814 +1 -0.55660551 +1
H -2.06979470 +1 -2.42091744 +1 -0.99753837 +1
C -0.20568948 +1 2.22955641 +1 3.34797996 +1
H -1.15116779 +1 1.64580781 +1 3.38900354 +1
C -1.80718019 +1 -1.23251863 +1 0.86130840 +1
H -2.30594210 +1 -0.35518684 +1 1.34548062 +1
C 1.06481900 +1 1.35442355 +1 3.33326583 +1
H 1.94830901 +1 1.87259188 +1 3.78781406 +1
C -1.97364492 +1 -2.49968967 +1 1.72203982 +1
H -1.72837891 +1 -2.31468261 +1 2.78432302 +1
H -3.01396492 +1 -2.88278283 +1 1.64644481 +1
C 0.87849226 +1 -0.02899587 +1 3.94346824 +1
H 1.71275489 +1 -0.70355690 +1 3.66262630 +1
H 0.78660371 +1 0.01826645 +1 5.04794617 +1
O -0.32665837 +1 1.24395238 +1 0.45321750 +1
O 0.84562575 +1 3.10541570 +1 -0.98575895 +1
H 0.41725051 +1 2.32702788 +1 -1.45566615 +1
O 0.00933190 +1 0.89119728 +1 -2.23532805 +1
H 0.86420164 +1 0.70634730 +1 -2.71830360 +1
O 1.41471820 +1 1.18524124 +1 1.95413961 +1
O -2.36449984 +1 -0.61713790 +1 -2.77272946 +1
H -2.65872417 +1 0.18037558 +1 -3.27244543 +1
O -1.29187464 +1 3.49471825 +1 1.54032740 +1
H -1.96392450 +1 2.76176395 +1 1.41733357 +1
O -3.75662371 +1 -1.44217905 +1 -0.33721501 +1
H -4.25620128 +1 -1.43944046 +1 -1.18619581 +1
O -0.13312841 +1 3.11912858 +1 4.43647276 +1
H -0.85023041 +1 2.87186912 +1 5.09955549 +1
O -0.40195821 +1 -1.00748406 +1 0.84841245 +1
O -1.17571564 +1 -3.54331940 +1 1.22238571 +1
H -0.25380648 +1 -3.51885824 +1 1.58595924 +1
O -0.33168493 +1 -0.61117904 +1 3.51104649 +1
H -0.33583212 +1 -0.65778215 +1 2.51961629 +1
C 4.84877514 +1 -3.06046506 +1 2.06827217 +1
H 5.53787334 +1 -2.44121344 +1 2.69729225 +1
C 6.96156165 +1 -4.74434834 +1 3.48207061 +1
H 7.93049833 +1 -5.23389961 +1 3.71439936 +1
H 6.86466237 +1 -3.83205406 +1 4.10380907 +1
C 3.48898522 +1 -3.34841686 +1 2.75688692 +1
H 3.08858342 +1 -2.40626445 +1 3.20146426 +1
C 6.79785259 +1 -4.44271358 +1 1.98519947 +1
C 2.48743457 +1 -3.93262392 +1 1.74478223 +1
H 2.79445321 +1 -4.93418347 +1 1.37997739 +1
C 7.39802968 +1 -5.49261695 +1 1.00701770 +1
H 8.25253401 +1 -6.05486807 +1 1.46130087 +1
C 2.34143796 +1 -2.91666202 +1 0.59314172 +1
H 1.83359734 +1 -1.98788290 +1 0.93796272 +1
C 7.86912703 +1 -4.60082574 +1 -0.16265891 +1
H 7.07836827 +1 -4.47686448 +1 -0.93401453 +1
C 3.71644414 +1 -2.64671339 +1 -0.04214577 +1
H 4.08976816 +1 -3.56366763 +1 -0.56228875 +1
C 8.25865234 +1 -3.28613825 +1 0.54343495 +1
H 9.32238513 +1 -3.28761707 +1 0.89727454 +1
C 3.65034377 +1 -1.45413851 +1 -1.01296263 +1
H 4.61375682 +1 -1.28096337 +1 -1.52711930 +1
H 2.85079593 +1 -1.61861406 +1 -1.76718788 +1
C 7.96125169 +1 -2.02568702 +1 -0.25948321 +1
H 7.99863528 +1 -1.12624063 +1 0.38894199 +1
H 8.66240645 +1 -1.90583780 +1 -1.11083210 +1
O 5.42742369 +1 -4.28461902 +1 1.67186189 +1
O 5.97432603 +1 -5.68454889 +1 3.83586335 +1
H 5.06710389 +1 -5.25858561 +1 3.75219463 +1
O 3.68984170 +1 -4.28936764 +1 3.78741634 +1
H 3.81046922 +1 -3.84713599 +1 4.67600748 +1
O 7.47447722 +1 -3.23165524 +1 1.74132934 +1
O 1.21605387 +1 -4.02293204 +1 2.35395651 +1
H 1.04044755 +1 -4.94481880 +1 2.65936700 +1
O 6.52160337 +1 -6.49645402 +1 0.63189290 +1
H 5.71229240 +1 -6.14284479 +1 0.15799752 +1
O 1.61104318 +1 -3.46372678 +1 -0.48055402 +1
H 0.74315556 +1 -3.82099755 +1 -0.17983324 +1
O 9.02204919 +1 -5.17269755 +1 -0.73522531 +1
H 8.92153469 +1 -5.15497078 +1 -1.73659773 +1
O 4.67818402 +1 -2.25339351 +1 0.93105992 +1
O 3.25868381 +1 -0.29004255 +1 -0.32837405 +1
H 4.03712623 +1 0.20172371 +1 0.03785177 +1
O 6.68541878 +1 -2.09265430 +1 -0.85784705 +1
H 5.99580528 +1 -2.23415828 +1 -0.15750251 +1
Tv -2.02935680 +1 10.02901448 +1 -1.69440529 +1
Tv 7.61366165 +1 1.98654621 +1 3.14459893 +1
Tv -2.63995478 +1 -1.19278545 +1 7.12205440 +1