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. 2020 Oct 14;25(20):4679. doi: 10.3390/molecules25204679

Table 5.

Topological parameters (a.u.), interaction energies EH…Y (kcal mol−1), and interatomic distances Dint (Å).

BCP ρ(r) 2ρ(r) G (r) V (r) H (r) EH…Y Dinter
Compound 1
Cl3⋯H17 0.0098 0.0031 0.0062 −0.0046 0.0108 1.44 2.279
Cl3⋯H4 0.0094 0.0325 0.0064 −0.0046 0.0110 1.44 2.699
Cl3⋯H12A 0.0133 0.0469 0.0093 −0.0069 0.0162 2.16 2.504
Cl1⋯H12B 0.0189 0.0661 0.0139 −0.0114 0.0253 3.58 2.334
Cl1⋯H6 0.0113 0.0379 0.0075 −0.0056 0.0131 1.76 2.603
Cl1⋯H9C 0.0072 0.0217 0.0044 −0.0034 0.0078 1.07 2.933
Cl3⋯H26A 0.0204 0.0686 0.0151 −0.0130 0.0281 4.08 2.279
O25⋯H26B 0.0213 0.0885 0.0189 −0.0158 0.0347 4.96 2.002
Cl1⋯H25A 0.0126 0.0428 0.0085 −0.0062 0.0147 1.95 2.505
O26⋯H25B 0.0166 0.0644 0.0140 −0.0119 0.0259 3.73 2.168
Cl2⋯H24 0.0062 0.0177 0.0036 −0.0028 0.0064 0.88 2.951
Cl2⋯H14 0.0094 0.0290 0.0058 −0.0044 0.0102 1.38 2.724
Compound 2
O2⋯H3A 0.0056 0.0204 0.0043 −0.0034 0.0077 1.07 2.019
O2⋯H10A 0.0194 0.0906 0.0187 −0.0147 0.0334 4.61 2.767
O6B⋯H8 0.0096 0.0362 0.0075 −0.0060 0.0135 1.88 2.431
O2⋯H10B 0.0071 0.0232 0.0050 −0.0042 0.0092 1.32 2.587
O1⋯H3B 0.0211 0.0966 0.0203 −0.0165 0.0368 5.18 1.995
O5⋯H3 0.0193 0.0794 0.0167 −0.0136 0.0303 4.27 2.049
O5⋯H4 0.0064 0.0211 0.0045 −0.0038 0.0083 1.19 2.653
O4B⋯H3 0.0083 0.0304 0.0064 −0.0052 0.0116 1.63 2.541