Table 2. Intermolecular interaction energies (in kcal mol−1) for different molecular pairs observed in the major component of the title compound; CD is the centroid-to-centroid distance.
Motif | CD (Å) | Symmetry | E Coul | E pol | E energy-dispersive | E rep | E tot | Possible interactions | Geometry (Å, °)a |
---|---|---|---|---|---|---|---|---|---|
M1 | 5.163 | −x + 1, −y, −z + 1 | −4.0 | −1.4 | −12.5 | 8.3 | −9.5 | C14—H14⋯Cg1 | 2.81, 130 |
M2 | 4.820 | −x + 1, −y + 1, −z + 1 | −3.1 | −1.5 | −11.5 | 7.4 | −8.7 | C15⋯C15(π–π) | 3.274 (4) |
M3 | 5.122 | −x + ![]() ![]() |
−1.9 | −1.0 | −10.0 | 5.6 | −7.3 | C3—H3⋯Cg1 | 2.99, 153 |
−x + ![]() ![]() |
C11—H11⋯Cg2 | 2.96, 111 | |||||||
M4 | 6.925 |
x − ![]() ![]() |
−4.3 | −1.6 | −5.2 | 5.3 | −5.9 | C8—H8⋯N2 | 2.34, 156 |
C10—H10⋯N2 | 2.66, 143 | ||||||||
M5 | 11.134 | −x + 1, y, −z + ![]() |
−1.1 | −0.5 | −3.2 | 1.8 | −2.8 | C13—H13⋯Cl1 | 2.95, 152 |
M6 | 13.104 | −x + ![]() ![]() ![]() |
−0.6 | −0.4 | −2.8 | 2.1 | −1.6 | C4—H4⋯Cl1 | 2.98, 114 |
Note: (a) neutron values are given for all D—H⋯A interactions.