SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Tue Feb 23 09:09:47 2021
No. of days remaining = 364
Empirical Formula: C24 H40 O20 = 84 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cellulose 1 beta (ja0257319 s1)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -952.93804 KCAL/MOL = -3987.09275 KJ/MOL
H.o.F. per unit cell = -238.23451 KCAL, for 4 unit cells, unit cell = C6 H10 O5
TOTAL ENERGY = -9393.93662 EV
ELECTRONIC ENERGY = -32499121.65391 EV
CORE-CORE REPULSION = 32489727.71729 EV
VOLUME OF UNIT CELL = 644.938 CUBIC ANGSTROMS
DENSITY = 1.670 GRAMS/CC
A = 10.262 ANGSTROMS
B = 8.610 ANGSTROMS
C = 7.612 ANGSTROMS
ALPHA = 94.022 DEGREES
BETA = 98.991 DEGREES
GAMMA = 102.437 DEGREES
GRADIENT NORM = 9.17016 = 1.00055 PER ATOM
NO. OF FILLED LEVELS = 128
IONIZATION POTENTIAL = 10.484403 EV
HOMO LUMO ENERGIES (EV) = -10.484 0.011
MOLECULAR WEIGHT = 648.5680
Pressure required to constrain translation vectors
Tv( 85) Pressure: -0.01 GPa
Tv( 86) Pressure: 0.16 GPa
Tv( 87) Pressure: 0.28 GPa
SCF CALCULATIONS = 32
WALL-CLOCK TIME = 4 MINUTES AND 48.213 SECONDS
COMPUTATION TIME = 4 MINUTES AND 43.839 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Cellulose 1 beta (ja0257319 s1)
C -0.00368638 +1 0.06874223 +1 0.06730304 +1
H 0.93129060 +1 0.07693150 +1 0.66882995 +1
C -0.84121034 +1 1.37478580 +1 0.15797181 +1
H -1.68597273 +1 1.38118248 +1 -0.56936752 +1
C -1.33342660 +1 1.54647429 +1 1.60554940 +1
H -0.51193951 +1 1.76767656 +1 2.32867645 +1
C -2.09732140 +1 0.26541647 +1 1.98860400 +1
H -3.02741504 +1 0.15593124 +1 1.37939724 +1
C -1.18643690 +1 -0.96239450 +1 1.82349921 +1
H -0.26868555 +1 -0.87439410 +1 2.46242171 +1
C -1.93355415 +1 -2.26932409 +1 2.11478972 +1
H -2.97206766 +1 -2.26628603 +1 1.73142104 +1
H -1.37574741 +1 -3.13943813 +1 1.70603891 +1
O 0.06220493 +1 2.38879074 +1 -0.20576392 +1
O -2.20697623 +1 2.64740051 +1 1.59382296 +1
O -2.38453226 +1 0.31051653 +1 3.37223321 +1
O -0.81683066 +1 -1.03992721 +1 0.45429787 +1
O -2.08074890 +1 -2.46087490 +1 3.51422019 +1
C -3.68733998 +1 0.72017950 +1 3.67050403 +1
O 0.21927160 +1 -0.11936434 +1 -1.29938801 +1
C 2.57279369 +1 -2.80079783 +1 -2.38338125 +1
H 3.42558147 +1 -2.72971014 +1 -1.67075796 +1
C 1.28010777 +1 -2.23522916 +1 -1.76825087 +1
H 0.37378542 +1 -2.51106241 +1 -2.35414371 +1
C 1.46434457 +1 -0.70768898 +1 -1.64917286 +1
H 2.25744094 +1 -0.46217267 +1 -0.90404798 +1
C 1.78483388 +1 -0.07638725 +1 -3.02546126 +1
H 0.96998863 +1 -0.27952156 +1 -3.75826950 +1
C 2.04795229 +1 1.44124565 +1 -2.91785421 +1
H 2.71921606 +1 1.69963993 +1 -2.07800149 +1
H 2.46663195 +1 1.85288519 +1 -3.85832801 +1
O 2.32067047 +1 -4.14616398 +1 -2.69248860 +1
O 1.01974548 +1 -2.80882716 +1 -0.52453202 +1
O 2.99177484 +1 -0.64347051 +1 -3.50301384 +1
O 0.80642082 +1 2.08817508 +1 -2.77359174 +1
C -0.65907861 +1 1.41072429 +1 -5.55214879 +1
H 0.28034790 +1 1.67595872 +1 -5.02116111 +1
C -1.71391309 +1 2.54432177 +1 -5.59860527 +1
H -2.50657924 +1 2.32910311 +1 -6.35936463 +1
C -2.29756145 +1 2.76660090 +1 -4.20317291 +1
H -1.56753727 +1 3.25727758 +1 -3.51645689 +1
C -2.79892124 +1 1.42929842 +1 -3.63177030 +1
H -3.69752634 +1 1.07183637 +1 -4.18326549 +1
C -1.67428335 +1 0.37886853 +1 -3.64385756 +1
H -0.83000180 +1 0.70588319 +1 -2.98817679 +1
C -2.18242657 +1 -1.02094501 +1 -3.25908090 +1
H -3.16479550 +1 -1.24494254 +1 -3.72086630 +1
H -1.45424849 +1 -1.80641385 +1 -3.54628111 +1
O -1.07639653 +1 3.68066964 +1 -6.11303173 +1
O -3.40337903 +1 3.63018192 +1 -4.37620871 +1
O -3.07290537 +1 1.61146309 +1 -2.25693484 +1
O -1.21810930 +1 0.22427734 +1 -4.97794974 +1
O -2.44581557 +1 -1.10441616 +1 -1.87732539 +1
C -4.39592441 +1 1.92982148 +1 -1.92553188 +1
O -0.48472464 +1 1.08671569 +1 -6.90153758 +1
H -5.14732873 +1 1.57631296 +1 -2.66292275 +1
C 2.03061271 +1 -1.46962763 +1 -7.88429047 +1
H 2.90237616 +1 -1.20891377 +1 -7.23822417 +1
C 0.72041943 +1 -0.97054701 +1 -7.26063087 +1
H -0.17710606 +1 -1.38109957 +1 -7.77573341 +1
C 0.78867018 +1 0.57395980 +1 -7.26303698 +1
H 1.58514472 +1 0.92348456 +1 -6.56451720 +1
C 0.99905589 +1 1.14186719 +1 -8.68302190 +1
H 0.11592749 +1 0.92395822 +1 -9.32855714 +1
C 1.31263228 +1 2.65421220 +1 -8.64201294 +1
H 2.01594188 +1 2.91403861 +1 -7.82595790 +1
H 1.73639029 +1 3.01250583 +1 -9.60336470 +1
O 1.94486912 +1 -2.86058245 +1 -8.04162578 +1
O 0.70372486 +1 -1.41093698 +1 -5.92251063 +1
O 2.15825862 +1 0.57478640 +1 -9.26532194 +1
O 0.10726912 +1 3.36728307 +1 -8.50851593 +1
H -0.37691805 +1 3.29171930 +1 -0.22637347 +1
H -2.76300555 +1 2.65185655 +1 2.41440878 +1
H -1.30768323 +1 -2.06643074 +1 4.01913615 +1
H 3.11296045 +1 -4.57601647 +1 -3.10674230 +1
H 1.76410751 +1 -2.65867415 +1 0.11078545 +1
H 0.52300177 +1 2.10962654 +1 -1.82164694 +1
H -0.64935205 +1 4.25564354 +1 -5.43905409 +1
H -3.80460130 +1 3.83887611 +1 -3.48633667 +1
H -1.62806497 +1 -0.96919705 +1 -1.34640978 +1
H 2.76334578 +1 -3.21571964 +1 -8.47263362 +1
H -0.08058852 +1 -1.02360965 +1 -5.46354048 +1
H -0.23674217 +1 3.34677027 +1 -7.58206296 +1
H -4.42022896 +1 0.52295343 +1 2.85592331 +1
Tv 6.57387543 +1 -2.78403864 +1 -7.37186985 +1
Tv -1.57217963 +1 -7.46192876 +1 3.99732721 +1
Tv 5.00446027 +1 2.36158959 +1 5.22677190 +1