Table 3. A summary of interaction energies (kJ mol−1) calculated for (I).
| Contact | E ele | E pol | E dis | E rep | E tot | Symmetry operation |
|---|---|---|---|---|---|---|
| N2—H2N⋯O2 + | ||||||
| C14—H14⋯O1 + | ||||||
| Cl1⋯π(N1,C1–C5) | −39.1 | −6.6 | −21.6 | 28.7 | −38.7 | 1 − x, 1 − y, 1 − z |
| O3—H3O⋯N1 | −102.5 | −17.5 | −10.2 | 82.2 | −48.0 | −1 + x, y, z |
| C1—H1⋯O1 (×2) | −22.0 | −3.4 | −16.1 | 16.9 | −24.6 | 2 − x, 1 − y, −z |
| C6—H6A⋯O3 | −7.7 | −0.9 | −18.3 | 11.2 | −15.8 | x, y, z |
| C12—H12⋯O1+ | ||||||
| C4—H4⋯C11 | −12.9 | −1.6 | −31.0 | 21.6 | −24.0 | 1 + x, 1 + y, 1 + z |
| C10⋯C10 | −2.4 | −0.4 | −26.0 | 13.7 | −15.0 | 2 − x, 2 − y, 1 − z |