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. 2021 May 16;26(10):2956. doi: 10.3390/molecules26102956

Table 3.

QTAIM parameters for the BCPs. Symmetry codes: i = −x + 1, −y + 1, −z + 2; ii = x + 1, y, z + 1; iii = −x + 1, −y, −z + 1, iv = −x + 1, −y + 1, −z.

Interaction Bond Length/Interatomic Distance [Å] ρ(r) 2(r) V(r) G(r) ε(r) d [Å]
Fenamic acidacridine
O1–H1O 1.0617 0.2637 −1.4900 −0.5182 0.0728 0.0148 0.0006
H1O∙∙∙N2 i 1.5508 0.0789 0.0795 −0.0792 0.0495 0.0291 0.0004
O2∙∙∙H27A ii 2.4505 0.0088 0.0315 −0.0051 0.0065 0.0542 0.0127
O2∙∙∙H25A ii 2.7734 0.0048 0.0170 −0.0028 0.0035 0.0884 0.0229
1
O1–H1O 0.990(18) 0.2659 −1.5189 −0.5191 0.0697 0.0156 0.0006
H1O∙∙∙N2 1.626(18) 0.0731 0.0857 −0.0718 0.0466 0.0337 0.0007
O2∙∙∙H22 2.860 0.0043 0.0162 −0.0025 0.0033 0.2766 0.1311
2
O1–H1O 1.021(19) 0.2981 −1.9274 −0.6299 0.0740 0.0144 0.0004
H1O∙∙∙N2 1.597(19) 0.0699 0.0992 −0.0697 0.0472 0.0288 0.0002
O2∙∙∙H27 iii 2.4288 0.0089 0.0328 −0.0052 0.0067 0.0531 0.0132
H25∙∙∙O2 iii 3.0584 0.0028 0.0108 −0.0015 0.0021 0.3773 0.0381
3
O1∙∙∙H1O 0.89(2) 0.2705 −1.5980 −0.5406 0.0706 0.0147 0.0007
N2∙∙∙H1O 1.72(2) 0.0727 0.0851 −0.0712 0.0462 0.0295 0.0001
O2∙∙∙H27 iv 2.441 0.0068 0.0243 −0.0040 0.0050 0.0529 0.0160
O2∙∙∙H25 iv 3.098 0.0024 0.0094 −0.0013 0.0018 0.3232 0.0388

Symbols: ρ(r)—electron density at the BCP (bond critical point); ∇2(r)—Laplacian electron density; V(r)—potential energy density; G(r)—kinetic energy; ε(r)—ellipticity of the electron density; d [Å]—the difference between the length of the bond path and the distance between the atoms linked by this bond.