SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:32:27 2021
No. of days remaining = 364
Empirical Formula: C24 H48 O24 = 96 atoms
MERS=(1,1,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta-D-Galactose (BDGLOS01)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1253.09263 KCAL/MOL = -5242.93958 KJ/MOL
H.o.F. per unit cell = -313.27316 KCAL, for 4 unit cells, unit cell = C6 H12 O6
TOTAL ENERGY = -10684.77150 EV
ELECTRONIC ENERGY = -39752872.87945 EV
CORE-CORE REPULSION = 39742188.10795 EV
VOLUME OF UNIT CELL = 677.881 CUBIC ANGSTROMS
DENSITY = 1.765 GRAMS/CC
A = 7.508 ANGSTROMS
B = 7.762 ANGSTROMS
C = 11.635 ANGSTROMS
ALPHA = 90.015 DEGREES
BETA = 88.952 DEGREES
GAMMA = 89.567 DEGREES
GRADIENT NORM = 8.11860 = 0.82860 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 10.417801 EV
HOMO LUMO ENERGIES (EV) = -10.418 0.816
MOLECULAR WEIGHT = 720.6288
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.04 GPa
Tv( 98) Pressure: 0.00 GPa
Tv( 99) Pressure: 0.30 GPa
SCF CALCULATIONS = 23
WALL-CLOCK TIME = 4 MINUTES AND 32.234 SECONDS
COMPUTATION TIME = 4 MINUTES AND 27.190 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta-D-Galactose (BDGLOS01)
C 0.08545511 +1 -0.02836449 +1 0.01616259 +1
C 1.62835668 +1 -0.06193441 +1 -0.06733334 +1
C 2.10557013 +1 1.39923713 +1 0.04503466 +1
C 1.39368444 +1 2.29521253 +1 -1.00052289 +1
C -0.13875597 +1 2.13567899 +1 -0.86653388 +1
C -0.91535650 +1 2.84819497 +1 -1.98137795 +1
H -0.28300388 +1 0.37378910 +1 0.99232862 +1
H 2.27703864 +1 -1.67553280 +1 0.95229911 +1
H 3.96068852 +1 0.67165975 +1 -0.23976842 +1
H 1.78307934 +1 2.58024038 +1 -2.91555475 +1
H 2.01216154 +1 -0.57468467 +1 -0.97389561 +1
H 1.91247854 +1 1.78988406 +1 1.07843422 +1
H 1.71200683 +1 3.35176177 +1 -0.88308122 +1
H -0.51086621 +1 2.46835761 +1 0.13371337 +1
H -0.55256145 +1 2.59073417 +1 -2.99340754 +1
H -0.89674988 +1 3.95150133 +1 -1.83709073 +1
H -2.60262849 +1 1.94811824 +1 -2.61012180 +1
H -1.43061031 +1 -1.26683859 +1 0.06095878 +1
O -0.43182842 +1 -1.30339894 +1 -0.18365809 +1
O 2.06638950 +1 -0.70917938 +1 1.10390618 +1
O 3.48811470 +1 1.53852943 +1 -0.13798557 +1
O 1.76448479 +1 1.82208034 +1 -2.27851067 +1
O -0.43003941 +1 0.75932748 +1 -1.05062204 +1
O -2.27045287 +1 2.45596290 +1 -1.82478272 +1
C -2.24386918 +1 6.22473786 +1 3.21728938 +1
C -2.77840386 +1 5.63295115 +1 1.89144209 +1
C -3.60790796 +1 4.39286509 +1 2.27036622 +1
C -2.79663271 +1 3.41940089 +1 3.16509610 +1
C -2.20856986 +1 4.17824870 +1 4.37643698 +1
C -1.21411726 +1 3.33729461 +1 5.19103006 +1
H -3.05503666 +1 6.57250876 +1 3.90152939 +1
H -3.26370885 +1 7.15038545 +1 0.65841074 +1
H -3.83396162 +1 4.06936357 +1 0.29534366 +1
H -1.52565146 +1 1.99732257 +1 2.66138845 +1
H -1.97044222 +1 5.41395656 +1 1.16314016 +1
H -4.54183643 +1 4.71073354 +1 2.80239149 +1
H -3.44012486 +1 2.57293203 +1 3.48827194 +1
H -3.01499042 +1 4.57275578 +1 5.04379929 +1
H -0.46897794 +1 2.81385431 +1 4.56613583 +1
H -1.75255485 +1 2.60749100 +1 5.83760829 +1
H 0.40572771 +1 4.30730718 +1 5.90437821 +1
H -1.15971157 +1 7.76538666 +1 3.79659751 +1
O -1.38217426 +1 7.27352240 +1 2.92016752 +1
O -3.67756794 +1 6.58944351 +1 1.37661412 +1
O -4.06154613 +1 3.65680145 +1 1.16857175 +1
O -1.73072459 +1 2.92618684 +1 2.38203412 +1
O -1.43698095 +1 5.25636701 +1 3.87543232 +1
O -0.56779545 +1 4.24330199 +1 6.07192784 +1
C -0.75090963 +1 0.03608577 +1 -5.15538939 +1
C -0.68800685 +1 -0.46400567 +1 -3.69316409 +1
C -1.07199459 +1 -1.95555273 +1 -3.72320252 +1
C -2.45185013 +1 -2.14221111 +1 -4.39830373 +1
C -2.41281169 +1 -1.50844162 +1 -5.80594099 +1
C -3.78461325 +1 -1.46633304 +1 -6.49125230 +1
H -0.01509402 +1 -0.47563664 +1 -5.82234220 +1
H 0.87850950 +1 0.42186672 +1 -2.79195867 +1
H -0.88774362 +1 -1.92694418 +1 -1.71993948 +1
H -4.26284896 +1 -1.92526533 +1 -3.65318840 +1
H -1.32250062 +1 0.13298815 +1 -3.00573324 +1
H -0.29245338 +1 -2.54537426 +1 -4.27142231 +1
H -2.72508457 +1 -3.21775506 +1 -4.43728133 +1
H -1.66522227 +1 -2.01881891 +1 -6.46330001 +1
H -4.57956532 +1 -1.05675294 +1 -5.84312642 +1
H -4.07458422 +1 -2.47226109 +1 -6.86708159 +1
H -4.20397197 +1 0.15018343 +1 -7.62420278 +1
H -0.42603433 +1 1.69063423 +1 -6.16557072 +1
O -0.54456463 +1 1.41255085 +1 -5.18355746 +1
O 0.66686187 +1 -0.40173939 +1 -3.32108818 +1
O -1.14271838 +1 -2.54353540 +1 -2.45479964 +1
O -3.39534707 +1 -1.44671972 +1 -3.60930219 +1
O -2.06691923 +1 -0.14220138 +1 -5.65765876 +1
O -3.60491352 +1 -0.63950216 +1 -7.63321778 +1
C -3.37696804 +1 5.60255236 +1 -1.95216076 +1
C -4.43388324 +1 6.73262728 +1 -1.98281255 +1
C -3.70921192 +1 8.00031701 +1 -2.47065553 +1
C -2.46091609 +1 8.29738216 +1 -1.60404212 +1
C -1.55685829 +1 7.04552911 +1 -1.56830289 +1
C -0.39042736 +1 7.16594323 +1 -0.57704992 +1
H -2.96435535 +1 5.36677139 +1 -2.96183198 +1
H -6.15959843 +1 5.92876120 +1 -2.63745306 +1
H -5.44875992 +1 8.97773049 +1 -2.17283385 +1
H -2.29022946 +1 9.22110019 +1 0.12697783 +1
H -4.95176259 +1 6.87604255 +1 -1.01227855 +1
H -3.40976187 +1 7.87935526 +1 -3.54557156 +1
H -1.92543486 +1 9.18661464 +1 -1.99954853 +1
H -1.17106559 +1 6.78887858 +1 -2.58557840 +1
H -0.68663206 +1 7.58744739 +1 0.40000855 +1
H 0.43810956 +1 7.76633806 +1 -1.01361395 +1
H 0.05210093 +1 5.52503827 +1 0.51077273 +1
H -3.31045106 +1 3.67154895 +1 -1.55228153 +1
O -3.94267403 +1 4.46097142 +1 -1.39193400 +1
O -5.34237281 +1 6.37974240 +1 -2.99657213 +1
O -4.51302737 +1 9.14484583 +1 -2.45813101 +1
O -2.90600063 +1 8.56552648 +1 -0.28998603 +1
O -2.32928966 +1 5.96745785 +1 -1.06534685 +1
O 0.11042364 +1 5.84680250 +1 -0.42520634 +1
Tv -3.02533091 +1 -6.80117482 +1 0.97878986 +1
Tv 5.75927103 +1 -1.93126185 +1 4.83216522 +1
Tv 6.09387474 +1 -4.23520836 +1 -8.96062983 +1