Table 10.

Calculated B3LYP/6-311+G(d,p) Energies ^a, Dipole moments (Debye), relatives Energies^a, (C13-C14-C15-C18) dihedral angle, equilibrium population at 25°C and figures of conformations 1-12 of the 1S, 8S, 9R isomer of methyl iso-dodovisate A (3).

Conformer	1	2	5	10	3	4
Figure
E (ua)	−1041.369364	−1041.368947	−1041.367744	−1041.367199	−1041.368890	−1041.368444
Dipole moment	2.51	3.23	2.36	2.49	2.51	2.60
dihedral angle	−105.1°	−105.8°	2.8°	3.9°	92.7°	97.5
ΔE (kJ/mol)	0.00	1.09	4.25	5.68	1.24	2.42
Population (%)	28.7	18.	5.2	2.9	17.4	10.8
Conformer	9	8	12	7	6	11
Figure
E (ua)	−1041.367202	−1041.367402	−1041.366173	−1041.367417	−1041.367530	−1041.366354
Dipole moment	2.40	3.50	2.50	2.92	2.12	2.69
dihedral angle	−107.4°	−109.8°	−2.1°	109.9°	111.0°	0.6°
ΔE (kJ/mol)	5.68	5.15	8.38	5.11	4.82	7.90
Population (%)	2.9	3.6	1.0	3.7	4.1	1.2

^a include zero−point vibration correction.