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. 2020 Feb 14;25(4):850. doi: 10.3390/molecules25040850

Table 9.

Calculated B3LYP/6-311+G(d,p) Energies a, Dipole moments (Debye), relatives Energiesa, (C13-C14-C15-C18) dihedral angle, equilibrium population at 25°C and figures of conformations 1-9 of the 1S, 8R, 9S isomer of methyl iso-dodovisate A (3).

Conformer 3 1 4 2 5 6
Figure graphic file with name molecules-25-00850-i061.jpg graphic file with name molecules-25-00850-i062.jpg graphic file with name molecules-25-00850-i063.jpg graphic file with name molecules-25-00850-i064.jpg graphic file with name molecules-25-00850-i065.jpg graphic file with name molecules-25-00850-i066.jpg
E (ua) −1041.365913 −1041.365955 −1041.365867 −1041.365937 −1041.365388 −1041.365382
Dipole moment 1.21 3.73 0.97 2.88 1.73 3.31
dihedral angle −116.4° −116.1° 112.4 112.2° 1.7° 2.0°
ΔE (kJ/mol) 0.11 0.00 0.3 0.05 1.49 1.50
Population (%) 17.9 18.7 17.0 18.3 10.2 10.2
Conformer 8 9 7
Figure graphic file with name molecules-25-00850-i067.jpg graphic file with name molecules-25-00850-i068.jpg graphic file with name molecules-25-00850-i069.jpg
E (ua) −1041.364092 −1041.364040 −1041.364102
Dipole moment 0.77 0.76 2.71
dihedral angle −112.5° 110.4 110.4°
ΔE (kJ/mol) 4.89 5.03 4.86
Population (%) 2.6 2.5 2.6

a include zero-point vibration correction.