Table 2. Calculated inter­action energies (kJ mol⁻¹).

Inter­action energies were calculated employing the CE-B3LYP/6–31G(d,p) functional/basis set combination. The scale factors used to determine E_tot are k_ele = 1.057, k_pol = 0.740, k_dis = 0.871, and k_rep = 0.618 (Mackenzie et al., 2017 ▸). R is the distance between the centroids of the inter­acting mol­ecules.

Path	Symmetry code	Typea	R (Å)	E ele	E pol	E dis	E rep	E tot
A⋯B	x + , y, −z +	stacking	5.77	−5.3	−2.1	−66.2	30.8	−45.8
A⋯C	−x + 1, −y + 1, −z + 1	stacking	12.05	−6.1	−2.4	−25.1	9.3	−24.3
B⋯C	−x + , −y + 1, z +	tetrel	15.89	−10.5	−2.7	−5.0	8.2	−12.4
A⋯D	x + 1, y + , z +	C—H⋯O, dispersion	8.93	−10.3	−2.0	−25.3	19.5	−22.4
A⋯E	−x + , y + , z	C—H⋯N	8.73	−10.1	−2.7	−11.7	8.2	−17.8
A⋯F	x + , y − , z	C—H⋯O	8.79	−4.2	−0.5	−20.4	10.8	−15.8
A⋯G	x + , −y + , −z + 1	dispersion	9.56	−4.3	−1.6	−16.0	7.4	−15.1

Note: (a) For details of the inter­action modes see Fig. 6 ▸. Weak dispersion inter­action A⋯G is not shown in the Figure.