Electron density (ρ(r)) and Laplacian of electron density (Δ²ρ(r)) at different BCPs of type (3, −1) for (X⋯HN) HBs and the energy of particular HBs calculated on the basis of potential energy density (V(r)) are listed. The calculations were done using a default solvation medium of chloroform.

Molecule	HB type (X⋯HN)	Electron density (ρ(r)) (a.u.)	Laplacian of electron density (Δ2 × ρ(r))	Energy of HB (EHB) (kcal mol−1)	Theoretically calculated value of δNH (ppm)	Experimental value of δNH (ppm)	1 J NH in the solvent CDCl3
1	F⋯HN	0.0253	0.1074	−7.0029	8.27	8.35	−89.33
	CO…HC	0.0201	0.0753	−4.3731	8.46	8.96
2	Cl⋯HN	0.0407	0.1419	−12.175	14.59	7.97	−89.91
	CO⋯HC	0.0307	0.1477	−8.5565	8.46	8.75
3	MeO⋯HN	0.0405	0.1594	−12.584	10.05	9.68	−87.52
	CO⋯HC	0.0181	0.0721	−4.0159	7.75	9.07
4	H⋯HN	0.0189	0.0634	−3.5621	10.39	7.8	−88.63
	CO⋯HC	0.0301	0.1389	−8.1036	8.11	8.09