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

Table 8.

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 1-12 of the 1S,8R,9R isomer of methyl iso-dodovisate A (3).

Conformer 7 10 9 12 11 5
Figure graphic file with name molecules-25-00850-i049.jpg graphic file with name molecules-25-00850-i050.jpg graphic file with name molecules-25-00850-i051.jpg graphic file with name molecules-25-00850-i052.jpg graphic file with name molecules-25-00850-i053.jpg graphic file with name molecules-25-00850-i054.jpg
E (ua) −1041.365849 −1041.365746 −1041.365780 −1041.364999 −1041.365036 −1041.366448
Dipole moment 2.90 1.61 3.20 1.11 3.72 1.01
dihedral angle −114.6° 112.0° 112.2° 1.0° 1.0° 2.7°
ΔE (kJ/mol) 3.44 3.71 3.62 5.68 5.58 1.87
Population (%) 4.2 3.7 3.9 1.7 1.7 7.9
Conformer 6 8 2 1 4 3
Figure graphic file with name molecules-25-00850-i055.jpg graphic file with name molecules-25-00850-i056.jpg graphic file with name molecules-25-00850-i057.jpg graphic file with name molecules-25-00850-i058.jpg graphic file with name molecules-25-00850-i059.jpg graphic file with name molecules-25-00850-i060.jpg
E (ua) −1041.366428 −1041.365784 −1041.367137 −1041.367160 −1041.367124 −1041.367129
Dipole moment 3,11 0,82 0,75 3,58 0,70 2,74
dihedral angle 2.8° −114.4° −112.9° −112.9° 110.8° 110.7°
ΔE (kJ/mol) 1.92 3.61 0.06 0.00 0.10 0.08
Population (%) 7.7 3.9 16.3 16.7 16.1 16.2

a include zero-point vibration correction.