Table 5 Ranges of the length of the hydrogen bonds between the arzanol molecule and the water
molecule for selected binding sites in the calculated adducts of arzanol with one water molecule.
When only two values are available, they are reported individually, separated by a comma. When
only one value is available, it is reported individually
Binding site/s
Length considered
Range of values (Å)
HF results
DFT results
O23, H15
O aq ⋯H15
1.878, 1.892
1.713, 1.754
H aq ⋯O23
1.918, 1.953
1.747, 1.819
O10, H27
O aq ⋯H27
1.913–2.229
1.784–2.174
H aq ⋯O10
1.983–2.298
1.911–2.282
O23, H16
O aq ⋯H16
1.851–2.190
1.690–1.751
H aq ⋯O23
1.904–2.164
1.731–1.984
O8, H27
H aq ⋯O8
1.966–2.125
–
O aq ⋯H27
1.877–1.932
–
O8, O26
H aq ⋯O8
–
2.177–2.401
H aq ⋯O26
–
2.033–2.177
H17, π1
H17⋯ O aq
1.885–1.901
1.792–1.848
O26, H15
O aq ⋯H15
1.943–1.991
1.871–1.930
H aq ⋯O26
2.365–2.429
2.035–2.199
H15
O aq ⋯H15
1.909–2.030
1.888–1.895
H27
O aq ⋯H27
1.890–2.009
1.822–1.933
H16
O aq ⋯H16
1.926, 1.935
1.905, 1.914
O14, H27
H aq ⋯O14
2.253, 2.332
–
O aq ⋯H27
2.011, 2.025
–
H17
O aq ⋯H17
1.939–2.005
1.873–1.941
H16, π1
H aq ⋯O10
1.879–1.901
1.752–1.870
O12
H aq ⋯O12
2.132–2.240
1.931–2.060
O8, O23
H′ aq ⋯O23
2.120–2.158
1.965–2.037
H aq ⋯O8
2.311–2.378
2.130–2.351
O23
H aq ⋯O23
2.038–2.178
1.911–2.024
O14, O23
H′ aq ⋯O23
2.129, 2.182
2.008
H aq ⋯O14
2.573, 2.604
2.662
O12, O14
H′ aq ⋯O14
2.217, 2.289
2.438–2.570
H aq ⋯O12
2.285, 2.309
2.000–2.056
O14
H aq ⋯O14
2.040–2.089
1.870–1.929
O8, O14
H′ aq ⋯O14
2.209
2.097
H aq ⋯O8
2.366
2.220
O10
H aq ⋯O10
2.106–2.158
1.952–2.023
O12, π1
H aq ⋯O12
2.366–2.478
1.837–2.145
O26
H aq ⋯O26
2.152–2.257
1.987–2.052
O8
H aq ⋯O8
2.087–2.112
1.926–1.957
Adducts of Arzanol with Explicit Water Molecules …
297