SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Thu Feb 25 09:52:24 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-Fructose (FRUCTO11)
h=-302.5 hr=nist
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -1279.88238 KCAL/MOL = -5355.02787 KJ/MOL
H.o.F. per unit cell = -319.97059 KCAL, for 4 unit cells, unit cell = C6 H12 O6
TOTAL ENERGY = -10685.89295 EV
ELECTRONIC ENERGY = -34930034.99733 EV
CORE-CORE REPULSION = 34919349.10439 EV
VOLUME OF UNIT CELL = 674.684 CUBIC ANGSTROMS
DENSITY = 1.774 GRAMS/CC
A = 9.508 ANGSTROMS
B = 8.733 ANGSTROMS
C = 8.126 ANGSTROMS
ALPHA = 90.003 DEGREES
BETA = 89.769 DEGREES
GAMMA = 90.272 DEGREES
GRADIENT NORM = 4.70608 = 0.48031 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 10.509928 EV
HOMO LUMO ENERGIES (EV) = -10.510 0.505
MOLECULAR WEIGHT = 720.6288
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.04 GPa
Tv( 98) Pressure: 0.09 GPa
Tv( 99) Pressure: 0.06 GPa
SCF CALCULATIONS = 143
WALL-CLOCK TIME = 26 MINUTES AND 31.813 SECONDS
COMPUTATION TIME = 25 MINUTES AND 59.557 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) Z=4 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
beta-D-Fructose (FRUCTO11)
h=-302.5 hr=nist
C -0.07004722 +1 -0.14447362 +1 -0.17043024 +1
C 1.46903933 +1 -0.07074951 +1 -0.07035548 +1
C 2.00220953 +1 1.38768157 +1 -0.05027428 +1
C 3.53363202 +1 1.34307381 +1 -0.15663783 +1
C 3.91655385 +1 0.55374323 +1 -1.43306207 +1
C 3.29820095 +1 -0.84579788 +1 -1.39526359 +1
O -0.46949311 +1 0.71448684 +1 -1.21248033 +1
O 1.97403236 +1 -0.69277849 +1 1.07558750 +1
O 1.64362467 +1 1.94992072 +1 1.19269991 +1
O 4.03644447 +1 2.64389749 +1 -0.33079293 +1
O 3.34590093 +1 1.17353941 +1 -2.56592854 +1
O 1.89700186 +1 -0.76909241 +1 -1.21098204 +1
H -0.57077139 +1 0.25422951 +1 0.73554322 +1
H -0.42456331 +1 -1.16980095 +1 -0.37805991 +1
H 1.55836399 +1 1.99332027 +1 -0.87466177 +1
H 3.99043621 +1 0.89064677 +1 0.75080427 +1
H 5.02036994 +1 0.51757148 +1 -1.56677811 +1
H 3.74942836 +1 -1.48484878 +1 -0.61064097 +1
H 3.37424659 +1 -1.34447460 +1 -2.38549454 +1
H 0.01237910 +1 0.49727643 +1 -2.07444794 +1
H 1.61221197 +1 -1.63026112 +1 1.21054316 +1
H 0.68051425 +1 2.21909105 +1 1.19655457 +1
H 4.54394431 +1 2.91431904 +1 0.47161776 +1
H 3.83710039 +1 1.99396714 +1 -2.82169270 +1
C -2.58334070 +1 -6.33760733 +1 -1.69331108 +1
C -1.38729651 +1 -5.49963650 +1 -2.19523177 +1
C -0.12724772 +1 -6.36083393 +1 -2.48318048 +1
C 1.05354794 +1 -5.41866541 +1 -2.75950397 +1
C 1.21556903 +1 -4.45519927 +1 -1.55802967 +1
C -0.09152275 +1 -3.69968438 +1 -1.30646260 +1
O -2.11337749 +1 -7.16453532 +1 -0.65416769 +1
O -1.66278056 +1 -4.79264328 +1 -3.36962855 +1
O -0.38479139 +1 -7.12003208 +1 -3.64370439 +1
O 2.24355346 +1 -6.16242478 +1 -2.83218067 +1
O 1.44672791 +1 -5.19594115 +1 -0.37901001 +1
O -1.17159075 +1 -4.59824078 +1 -1.14048040 +1
H -2.96218798 +1 -7.03872288 +1 -2.46484898 +1
H -3.40833024 +1 -5.70537850 +1 -1.31943206 +1
H 0.09618171 +1 -7.04695280 +1 -1.63270600 +1
H 0.91142872 +1 -4.85836584 +1 -3.70953010 +1
H 2.07113768 +1 -3.76083720 +1 -1.71298798 +1
H -0.32211175 +1 -2.97880502 +1 -2.11585672 +1
H -0.07157225 +1 -3.17965345 +1 -0.32430317 +1
H -1.64661358 +1 -6.62825712 +1 0.06518842 +1
H -2.51994895 +1 -4.25521722 +1 -3.32311586 +1
H -0.97381766 +1 -7.90029286 +1 -3.43435870 +1
H 2.58781489 +1 -6.15140355 +1 -3.75785869 +1
H 2.36944302 +1 -5.55059660 +1 -0.33841892 +1
C 3.09451116 +1 -0.31360459 +1 -5.43514849 +1
C 1.56588996 +1 -0.45082099 +1 -5.60219396 +1
C 0.83283139 +1 -0.68741507 +1 -4.25307226 +1
C -0.63824697 +1 -1.00985002 +1 -4.55244652 +1
C -0.69535586 +1 -2.21535373 +1 -5.52356690 +1
C 0.10503498 +1 -1.91360575 +1 -6.79281432 +1
O 3.53032674 +1 -1.38698227 +1 -4.63449466 +1
O 0.97513440 +1 0.66937816 +1 -6.19392848 +1
O 0.89741490 +1 0.50955727 +1 -3.50793432 +1
O -1.28016042 +1 -1.42447516 +1 -3.37284344 +1
O -0.04493285 +1 -3.32621227 +1 -4.94423619 +1
O 1.43389023 +1 -1.55155176 +1 -6.46513030 +1
H 3.37683924 +1 0.59724794 +1 -4.86838806 +1
H 3.62240940 +1 -0.33477469 +1 -6.40520605 +1
H 1.31439105 +1 -1.51013045 +1 -3.67334213 +1
H -1.16988793 +1 -0.12749575 +1 -4.97150606 +1
H -1.74731427 +1 -2.49719064 +1 -5.74987366 +1
H -0.36406541 +1 -1.12361568 +1 -7.41154487 +1
H 0.25775071 +1 -2.83250372 +1 -7.39856884 +1
H 3.23183850 +1 -2.27507492 +1 -5.01633582 +1
H 1.44513334 +1 0.96759238 +1 -7.04097056 +1
H 1.79783382 +1 0.61460394 +1 -3.08483278 +1
H -1.94437299 +1 -0.74745110 +1 -3.09971177 +1
H -0.60163140 +1 -3.75516749 +1 -4.24647402 +1
C 8.79482888 +1 -1.37800552 +1 1.45786551 +1
C 7.58630342 +1 -2.14930851 +1 2.03138838 +1
C 6.53179213 +1 -2.50840220 +1 0.94809297 +1
C 5.28504912 +1 -3.06906824 +1 1.64786938 +1
C 4.78993470 +1 -2.03953452 +1 2.69378805 +1
C 5.91454098 +1 -1.69884872 +1 3.67466868 +1
O 8.28693248 +1 -0.32289322 +1 0.67476224 +1
O 7.94100926 +1 -3.34288016 +1 2.66651370 +1
O 7.07707720 +1 -3.51181191 +1 0.11916592 +1
O 4.24514386 +1 -3.21053680 +1 0.71356005 +1
O 4.47831933 +1 -0.81974995 +1 2.05567868 +1
O 7.06524380 +1 -1.25487523 +1 2.98122576 +1
H 9.39435651 +1 -1.99114163 +1 0.75425357 +1
H 9.44428690 +1 -0.96969420 +1 2.25273828 +1
H 6.27603726 +1 -1.61667768 +1 0.32792605 +1
H 5.49385920 +1 -4.05444149 +1 2.11928758 +1
H 3.87980927 +1 -2.40733706 +1 3.21722994 +1
H 6.17392820 +1 -2.55233943 +1 4.33188954 +1
H 5.65694728 +1 -0.80896097 +1 4.28830082 +1
H 7.63476537 +1 0.24702811 +1 1.19808386 +1
H 8.69309904 +1 -3.23549560 +1 3.33606689 +1
H 7.72699831 +1 -3.11894360 +1 -0.53158445 +1
H 4.05604207 +1 -4.16871084 +1 0.56573998 +1
H 3.62213336 +1 -0.86777018 +1 1.56109180 +1
Tv -3.05731068 +1 6.48272391 +1 -6.24750022 +1
Tv -0.94967448 +1 5.75479784 +1 6.49919445 +1
Tv -7.65242138 +1 -2.50302565 +1 1.09762581 +1