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

Table 4.

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, 9R isomer of dodovisate C (1).

Conformer a’ b’ c’ d’ e’ f’
Figure graphic file with name molecules-25-00850-i013.jpg graphic file with name molecules-25-00850-i014.jpg graphic file with name molecules-25-00850-i015.jpg graphic file with name molecules-25-00850-i016.jpg graphic file with name molecules-25-00850-i017.jpg graphic file with name molecules-25-00850-i018.jpg
E (ua) −813.463138 −813.462352 −813.463090 −813.464746 −813.463918 −813.464838
Dipole moment 1.76 1.74 1.46 1.82 1.81 1.56
Dihedral angle −111.4° 4.8° 109.4° −110.9° 3.5° 110.3°
ΔE (kJ/mol) 4.46 6.53 4.59 0.24 2.42 0.00
Population (%) 6.1 2.7 5.8 33.6 14.0 37.1
Conformer g’ h’ i’ j’ k’ l’
Figure graphic file with name molecules-25-00850-i019.jpg graphic file with name molecules-25-00850-i020.jpg graphic file with name molecules-25-00850-i021.jpg graphic file with name molecules-25-00850-i022.jpg graphic file with name molecules-25-00850-i023.jpg graphic file with name molecules-25-00850-i024.jpg
E (ua) −813.460304 −813.459717 −813.460261 −813.458557 −813.457959 −813.4585678
Dipole moment 1.95 1.78 1.60 1.97 1.79 1.64
Dihedral angle −112.7° 1.8° 113.4° −111.6° 0.9° 112.7
ΔE (kJ/mol) 11.91 13.45 12.02 16.49 18.06 16.46
Population (%) 0.3 0.0 0.3 0.0 0.0 0.0

a Include zero-point vibration correction.