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

Table 3.

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 a-l of the 8R, 9S isomer of dodovisate C (1).

Conformer a b c d e f
Figure graphic file with name molecules-25-00850-i001.jpg graphic file with name molecules-25-00850-i002.jpg graphic file with name molecules-25-00850-i003.jpg graphic file with name molecules-25-00850-i004.jpg graphic file with name molecules-25-00850-i005.jpg graphic file with name molecules-25-00850-i006.jpg
E (ua) −813.474252 −813.473483 −813.474156 −813.473265 −813.472512 −813.473392
Dipole moment 1.83 1.77 1.47 1.85 1.81 1.57
Dihedral angle −111.4° 1.2° 110.3° −110.7° 1.3° 110.2°
ΔE (kJ/mol) 0.00 2.02 0.25 2.59 4.57 2.26
Population (%) 30.7 13.6 27.7 10.8 4.9 12.3
Conformer g h i j k l
Figure graphic file with name molecules-25-00850-i007.jpg graphic file with name molecules-25-00850-i008.jpg graphic file with name molecules-25-00850-i009.jpg graphic file with name molecules-25-00850-i010.jpg graphic file with name molecules-25-00850-i011.jpg graphic file with name molecules-25-00850-i012.jpg
E (ua) −813.467509 −813.466609 −813.467563 −813.468819 −813.467850 −813.469001
Dipole moment 1.65 1.66 1.34 1.71 1.72 1.43
Dihedral angle −111.0° 5.4 109.1 −109.8 4.3 110.0
ΔE (kJ/mol) 17.70 20.07 17.56 14.26 16.81 13.79
Population (%) 0.0 0.0 0.0 0.0 0.0 0.0

a Include zero-point vibration correction.