Table 2.

Details of the interactions for the chosen pairs of molecules in 1 (cf. Text). G_cp: kinetic energy density (kJ/mol/Bohr³); V_cp: potential energy density (kJ/mol/Bohr³); Lap: laplacian at the BCP (e·Å⁻⁵)]; Den: electron density at the BCP (e·Å⁻³), distances in Å, angles in °, and energies in kJ/mol. Symmetry codes: ⁱ −1 + x,y,z; ⁱⁱ 1 − x,1 − y,1 − z; ⁱⁱⁱ −x,1 − y,1 − z; ^iv 1 − x,2 − y,2 − z.

Atom1	Atom2	Gcp	Vcp	DEN	LAP	X···Y	H···Y	X-H···Y	Pix	HF B3LYP
C16	C12 i	4.35	−2.77	0.01834	0.218	3.742			−78.9	−69.1 −67.4
C14	H13C i	8.55	−6.18	0.03675	0.401	3.717	2.90	131
O15	H14B i	10.27	−6.41	0.02888	0.519	3.447	2.78	119
O14	H14B i	3.86	−2.43	0.01651	0.194	4.173	3.14	158
H15C	C11 i	8.86	−7.02	0.0442	0.393	3.980	2.90	170
H22	H12 i	0.98	−0.58	0.00581	0.051	3.39
O23	H24A i	14.83	−10.65	0.05047	0.698	3.452	2.53	142
H23C	C24 i	12.94	−10.26	0.05547	0.574	3.550	2.69	136
S24	H24A i	9.07	−6.53	0.03773	0.427	3.894	2.96	144
H13A	O13 ii	12.71	−8.13	0.03529	0.634	3.259	2.74	109	−40.9	−53.7 −46.1
O13	H23B ii	2.3	−1.28	0.00743	0.122	4.084	3.37	124
H13A	O14 ii	7.86	−4.98	0.02567	0.394	3.613	2.84	128
H14A	O23 ii	12.93	−8.69	0.04038	0.63	3.429	2.63	130
H14A	S24 ii	6.97	−5.34	0.03615	0.316	4.137	3.07	167
H23A	O14 iii	22.51	−17.79	0.077	0.999	3.308	2.34	147	−11.2	−30.6 −24.2
H14B	O14 iii	3.86	−2.43	0.01651	0.194
H4	N5 iv	19.54	−13.48	0.05478	0.94	3.413	2.48	143	−5.9	−27.1 −22.7