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. 2022 Mar 15;10:855132. doi: 10.3389/fchem.2022.855132

TABLE 2.

Geometrical parameter (bond length) and topological parameters for bonds of interacting atoms of intermolecular hydrogen bonding of NIC–OXA salt: electron density (ρBCP), Laplacian of electron density (∇2ρBCP), electron kinetic energy density (GBCP), electron potential energy density (VBCP), total electron energy density (HBCP) at bond critical point (BCP), and estimated interaction energy (Eint).

Hydrogen bonds Bond length (Å) ρBCP (a.u.) ∇2ρBCP (a.u.) GBCP (a.u.) VBCP (a.u.) HBCP (a.u.) Eint (kcal mol−1) GBCP/ρBCP
N7–H8⋯O5 1.0077 0.0471 0.1015 0.0077 −0.0407 −0.0330 −12.7698 0.1635
N23–H24⋯O2 1.0077 0.0471 0.1015 0.0077 −0.0407 −0.0330 −12.7698 0.1635
C10–H22⋯O1 2.4165 0.0097 0.0378 −0.0016 −0.0062 −0.0078 −1.9453 −0.1649
C26–H38⋯O4 2.4165 0.0097 0.0378 −0.0016 −0.0062 −0.0078 −1.9453 −0.1649