Relative energies (ΔE (kcal mol−1))a, zero-point energy (ZPE (kcal mol−1))b, thermal correction to Gibbs free energy (TCG (kcal mol−1))c and percentage of populations (Pop) calculated for 2k stereomers in vacuo and using PCM for chloroform at the WB97XD/6-31+G(d) level of theory. Not that the absolute configuration R is imposed at the C5 and C24 carbon atoms.
| Stereomer | ΔE in vacuo | ΔE in chloroform | ZPE | TCG | Pop in vacuo | Pop in chloroform |
|---|---|---|---|---|---|---|
| R,S,R | 0.00 | 5.12 | 0.00 | 0.00 | 98.9 | <1.0 |
| R,S,S | 2.35 | 5.25 | 0.15 | 0.50 | 1.0 | <1.0 |
| R,R,S | 5.77 | 1.88 | 0.39 | 0.97 | <1.0 | 20.2 |
| R,R,R | 5.90 | 0.00 | 0.78 | 2.00 | <1.0 | 79.1 |
a
Relative energies calculated with respect to the lowest energy structure at WB97XD/6-31+G(d) level is equal to −1813.40587669 hartree.
b
Zero-point energy; the lowest value was equal to 0.412559 hartree.
c
Thermal correction to Gibbs free energy at 298 K; the lowest value was equal to 0.348198 hartree. The relative energy in chloroform was equal to −1813.41658767 hartree.