Geometric parameters | Experimental valuesa | B3LYP/6-311++G(d,p) | MN15/def2TZVPP | wB97XD/def2TZVPP |
Bond length (Å) | ||||
C1-Cl11 | 1.742 (2) | 1.759 | 1.726 | 1.737 |
N30-C13 | 1.349 (2) | 1.343 | 1.336 | 1.335 |
N30-C15 | 1.338 (3) | 1.337 | 1.335 | 1.331 |
N26-C15 | 1.355 (3) | 1.369 | 1.360 | 1.360 |
N29-C15 | 1.338 (3) | 1.339 | 1.335 | 1.333 |
N29-C14 | 1.339 (3) | 1.335 | 1.330 | 1.328 |
N23-C14 | 1.340 (3) | 1.367 | 1.362 | 1.358 |
C4-C12 | 1.491 (3) | 1.492 | 1.484 | 1.485 |
*r | - | 0.994 | 0.994 | 0.995 |
Bond angles (˚) | ||||
C15-N30- C13 | 116.3 (18) | 116.7 | 116.6 | 116.5 |
C15-N29-C14 | 116.4(17) | 116.4 | 116.5 | 116.3 |
N30-C15- N29 | 126.6 (18) | 126.6 | 126.5 | 126.7 |
N30-C15-N26 | 116.6 (2) | 116.9 | 116.8 | 116.8 |
N26-C15-N29 | 116.9 (19) | 116.6 | 116.7 | 116.5 |
N23-C14-C12 | 121.0 (18) | 121.4 | 121.2 | 121.2 |
N29-C14-C12 | 122.0 (19) | 122.5 | 122.3 | 122.3 |
N29-C14-N23 | 117.0 (18) | 116.2 | 116.4 | 116.5 |
N30-C13-C12 | 122.7 (18) | 122.3 | 122.5 | 122.4 |
N30-C13-C16 | 114.8 (18) | 115.0 | 115.6 | 115.6 |
Cl11-C1-C2 | 118.3 (2) | 119.5 | 119.6 | 119.6 |
Cl11-C1-C6 | 120.2 (19) | 119.5 | 119.6 | 119.6 |
*r | - | 0.97 | 0.98 | 0.98 |
Dihedral angle (˚) | ||||
C12-C13-C16-C19 | 97.8 (3) | 107.0 | 83.5 | 90.7 |
C3-C4-C12-C13 | 73.3 (3) | 81.8 | 69.3 | 82.2 |
C5-C4-C12-C14 | 74.7 (3) | 81.1 | 67.2 | 80.9 |
C16-C13-N30-C15 | 178.3 (2) | 178.5 | 175.8 | 177.5 |
R | - | 0.998 | 0.991 | 0.981 |