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

Table 5.

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 8S, 9R isomer of methyl dodovisate A (2).

Conformer 5 10 4 11 12 8
Figure graphic file with name molecules-25-00850-i025.jpg graphic file with name molecules-25-00850-i026.jpg graphic file with name molecules-25-00850-i027.jpg graphic file with name molecules-25-00850-i028.jpg graphic file with name molecules-25-00850-i029.jpg graphic file with name molecules-25-00850-i030.jpg
E (ua) −1041.381622 −1041.380520 −1041.381631 −1041.380467 −1041.379800 −1041.380902
Dipole moment 1.08 3.62 0.87 3.12 3.12 0.35
Dihedral angle −111.6° −112.5° 110.5° 109.7° 3.6° 2.4°
ΔE (kJ/mol) 3.15 6.04 3.12 6.18 7.93 5.04
Population (%) 7.2 2.2 7.2 2.1 1.1 3.3
Conformer 6 1 7 2 3 9
Figure graphic file with name molecules-25-00850-i031.jpg graphic file with name molecules-25-00850-i032.jpg graphic file with name molecules-25-00850-i033.jpg graphic file with name molecules-25-00850-i034.jpg graphic file with name molecules-25-00850-i035.jpg graphic file with name molecules-25-00850-i036.jpg
E (ua) −1041.381577 −1041.382821 −1041.381499 −1041.382724 −1041.382110 −1041.380875
Dipole moment 2.92 1.61 2.05 1.73 0.98 2.70
Dihedral angle −111.8° −111.8 110.4 110.4 1.3 1.2
ΔE (kJ/mol) 3.27 0.00 3.47 0.25 1.87 5.11
Population (%) 6.8 25.5 6.3 23.0 12.0 3.3

a Include zero-point vibration correction.