Selected bond length, bond angle, and dihedral angle values for hydroxytyrosol after optimization with B3LYP or M05-2X, at 6-31G or 6-31G+(d) in the gas or in the liquid (n-heptane) phase employing IEF-PCM or SMD models
| Selected bonds, angles, and dihedral angles of hydroxytyrosol structure | Gas-phase | Liquid phase | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| A* | B** | C** | D** | E** | F** | G** | H** | I** | J** | K** | L** | |
| R11(5,8) | 1.3843 | –0.02 | –0.01 | –0.02 | 0.00 | –0.02 | 0.00 | –0.02 | 0.00 | –0.02 | –0.01 | –0.02 |
| R12(6,7) | 1.4015 | –0.02 | –0.01 | –0.03 | 0.00 | –0.02 | 0.00 | –0.02 | –0.01 | –0.02 | –0.01 | –0.03 |
| R13(7,15) | 0.9740 | –0.01 | –0.01 | –0.01 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | 0.00 | –0.01 |
| R14(8,16) | 0.9801 | –0.01 | –0.01 | –0.01 | 0.00 | –0.01 | 0.00 | –0.01 | 0.00 | –0.01 | 0.00 | –0.01 |
| R18(10,11) | 1.4538 | –0.03 | –0.01 | –0.04 | 0.00 | –0.03 | 0.00 | –0.03 | –0.01 | –0.03 | –0.01 | –0.03 |
| R21(11,21) | 0.9798 | –0.01 | –0.01 | –0.01 | 0.00 | –0.01 | 0.00 | –0.01 | –0.01 | –0.01 | 0.00 | –0.01 |
| A14(4,5,8) | 119.983 | –0.26 | 0.26 | 0.12 | –0.02 | –0.32 | 0.00 | –0.31 | 0.23 | –0.31 | 0.27 | 0.06 |
| A17(1,6,7) | 125.377 | –0.51 | –0.08 | –0.53 | 0.06 | –0.47 | 0.00 | –0.52 | 0.01 | –0.52 | –0.07 | –0.50 |
| A18(5,6,7) | 114.206 | 0.87 | –0.09 | 0.69 | 0.06 | 0.93 | 0.07 | 0.97 | –0.05 | 0.97 | –0.02 | 0.77 |
| A19(6,7,15) | 112.713 | –2.09 | 0.94 | –2.01 | 0.21 | –1.97 | 0.08 | –2.07 | 1.12 | –2.07 | 1.01 | –1.88 |
| A20(5,8,16) | 109.469 | –0.93 | 0.81 | –0.90 | 0.01 | –0.83 | 0.12 | –0.74 | 0.83 | –0.74 | 0.91 | –0.80 |
| A21(3,9,10) | 112.673 | 0.22 | –1.51 | –1.65 | 0.07 | 0.36 | 0.25 | 0.55 | –1.51 | 0.55 | –1.30 | –1.65 |
| A27(9,10,11) | 112.378 | 0.71 | –1.06 | –0.49 | 0.04 | 0.70 | 0.24 | 0.91 | –1.05 | 0.91 | –0.87 | –0.53 |
| A33(10,11,21) | 109.143 | –0.95 | 0.87 | –1.13 | –0.01 | –0.96 | –0.05 | –0.99 | 0.79 | –0.99 | 0.77 | –1.15 |
| D17(2,3,9,10) | –84.5004 | –10.72 | –2.03 | –11.18 | –0.86 | –13.04 | –0.72 | –12.04 | –4.05 | –12.04 | –3.07 | –13.15 |
| D35(3,9,10,11) | 62.2989 | 0.28 | –1.34 | –1.65 | 0.43 | 0.77 | 0.85 | 1.07 | –1.02 | 1.07 | –0.67 | –1.37 |
| D44(9,10,11,21) | –62.5456 | 3.53 | –0.23 | 4.49 | 0.70 | 3.58 | 0.45 | 3.20 | 1.81 | 3.20 | 0.57 | 5.21 |
The characters in the first column: R: bonds; A: angles; D: dihedrals. The characters in the header: A: B3LYP/6-31G; B: M05-2X/6-31G; C: B3LYP/6-31+G(d); D: M05-2X/6-31+G(d); E: B3LYP/6-31G (IEF-PCM); F: B3LYP/6-31+G(d) (IEF-PCM); G: M05-2X/6-31G (IEF-PCM); H: M05-2X/6-31+G(d) (IEF-PCM); I: B3LYP/6-31G (SMD); J: B3LYP/6-31+G(d) (SMD); K: M05-2X/6-31G (SMD); L: M05-2X/6-31+G(d) (SMD). * Bond length in angstrom (Å), angle, and dihedral angle in degrees; ** relative difference from the values of column A