Table 3
Relative energy and arzanol-water interaction energy of representative adducts of arzanol with one explicit water molecule, in the HF/6-31G(d,p) and
DFT/B3LYP/6-31+G(d,p) results in vacuo
HF/6-31G(d,p) results
DFT/B3LYP/6-31+G(d,p) results
Adduct
Relative energy
(kcal/mol)
Interaction energy
(kcal/mol)
Adduct
Relative energy
(kcal/mol)
Interaction energy
(kcal/mol)
1-d-r-ξ-αδ-1aq-O23
0.000
−6.523
1-d-r-ξ-αδ-1aq-O23
0.000
−6.521
1-d-r-ξ-αδ-1aq-O14
0.111
−5.502
1-d-r-ξ-αδ-1aq-O14
0.814
−5.707
1-d-r-αδ-1aq-H17-π1
1.210
−11.926
1-d-r-ξ-αδ-1aq-O10
1.300
−5.221
1-d-r-b-αδ-1aq-O12
1.357
−5.259
1-d-r-αδ-1aq-H17-π1
1.511
−7.511
3-s-w-η-γτ-1aq-O23
1.453
−6.412
3-s-w-a-γτ-1aq-H16-π1
2.129
−9.689
1-d-r-ξ-αδ-1aq-O10
1.575
−5.029
1-d-r-ξ-αδ-1aq-O26
2.329
−4.192
3-s-w-γτ-1aq-H16-π1
1.788
−8.695
3-s-w-η-γτ-1aq-O12
3.066
−5.430
1-d-r-ξ-αδ-1aq-O14-O26
2.915
−3.689
1-d-w-η-α-1aq-O23-H16
4.911
−6.850
3-s-w-η-γτ-1aq-O26
3.075
−4.790
3-s-w-u-η-τ-1aq-O23-H15
5.449
−16.818
1-d-w-ξ-α-1aq-O23-H16
4.256
−15.101
1-d-r-u-b-αδ-1aq-H17
5.819
−6.722
3-s-r-γε-1aq-O10-H27
4.526
−12.600
3-s-r-γε-1aq-O10-H27
6.463
−12.089
3-s-w-u-η-τ-1aq-O23-H15
4.755
−17.118
3-s-w-a-γτ-1aq-O8
7.358
−4.461
3-s-r-γε-1aq-O10-π1
5.510
−11.616
3-s-r-u-ε-1aq-O10-H27
7.484
−11.111
3-s-r-b-γε-1aq-O10-O26
5.510
−11.601
3-d-w-η-1aq-O10-O26
9.467
−6.220
3-s-w-a-γτ-1aq-O8
6.232
−4.250
1-s-r-βδ-1aq-O8-H27
9.477
−9.879
3-s-w-η-γ-1aq-O10-H27
7.285
−9.8685
3-s-w-η-γ-1aq-H27
10.687
2.191
1-s-r-βδ-1aq-O8-H27
8.020
−10.144
1-r-ξ-βδ-1aq-O14-H27
12.480
−19.134
1-d-w-α-1aq-H17
11.500
−7.857
3-s-r-b-γε-1aq-O12-π1
13.431
−5.165
3-s-r-γε-1aq-O12-π1
12.038
−5.088
1-s-w-u-η-α-1aq-O26-H15
14.059
−8.849
1-s-w-u-η-α-1aq-O26-H15
12.622
−10.546
3-d-w-ξ-τ-1aq-H16
15.863
−9.941
(continued)
294
L. Mammino
Relative energy and arzanol-water interaction energy of representative adducts of arzanol with one explicit water molecule, in the HF/6-31G(d,p) and
DFT/B3LYP/6-31+G(d,p) results in vacuo
HF/6-31G(d,p) results
DFT/B3LYP/6-31+G(d,p) results
Adduct
Relative energy
(kcal/mol)
Interaction energy
(kcal/mol)
Adduct
Relative energy
(kcal/mol)
Interaction energy
(kcal/mol)
1-d-r-ξ-αδ-1aq-O23
0.000
−6.523
1-d-r-ξ-αδ-1aq-O23
0.000
−6.521
1-d-r-ξ-αδ-1aq-O14
0.111
−5.502
1-d-r-ξ-αδ-1aq-O14
0.814
−5.707
1-d-r-αδ-1aq-H17-π1
1.210
−11.926
1-d-r-ξ-αδ-1aq-O10
1.300
−5.221
1-d-r-b-αδ-1aq-O12
1.357
−5.259
1-d-r-αδ-1aq-H17-π1
1.511
−7.511
3-s-w-η-γτ-1aq-O23
1.453
−6.412
3-s-w-a-γτ-1aq-H16-π1
2.129
−9.689
1-d-r-ξ-αδ-1aq-O10
1.575
−5.029
1-d-r-ξ-αδ-1aq-O26
2.329
−4.192
3-s-w-γτ-1aq-H16-π1
1.788
−8.695
3-s-w-η-γτ-1aq-O12
3.066
−5.430
1-d-r-ξ-αδ-1aq-O14-O26
2.915
−3.689
1-d-w-η-α-1aq-O23-H16
4.911
−6.850
3-s-w-η-γτ-1aq-O26
3.075
−4.790
3-s-w-u-η-τ-1aq-O23-H15
5.449
−16.818
1-d-w-ξ-α-1aq-O23-H16
4.256
−15.101
1-d-r-u-b-αδ-1aq-H17
5.819
−6.722
3-s-r-γε-1aq-O10-H27
4.526
−12.600
3-s-r-γε-1aq-O10-H27
6.463
−12.089
3-s-w-u-η-τ-1aq-O23-H15
4.755
−17.118
3-s-w-a-γτ-1aq-O8
7.358
−4.461
3-s-r-γε-1aq-O10-π1
5.510
−11.616
3-s-r-u-ε-1aq-O10-H27
7.484
−11.111
3-s-r-b-γε-1aq-O10-O26
5.510
−11.601
3-d-w-η-1aq-O10-O26
9.467
−6.220
3-s-w-a-γτ-1aq-O8
6.232
−4.250
1-s-r-βδ-1aq-O8-H27
9.477
−9.879
3-s-w-η-γ-1aq-O10-H27
7.285
−9.8685
3-s-w-η-γ-1aq-H27
10.687
2.191
1-s-r-βδ-1aq-O8-H27
8.020
−10.144
1-r-ξ-βδ-1aq-O14-H27
12.480
−19.134
1-d-w-α-1aq-H17
11.500
−7.857
3-s-r-b-γε-1aq-O12-π1
13.431
−5.165
3-s-r-γε-1aq-O12-π1
12.038
−5.088
1-s-w-u-η-α-1aq-O26-H15
14.059
−8.849
1-s-w-u-η-α-1aq-O26-H15
12.622
−10.546
3-d-w-ξ-τ-1aq-H16
15.863
−9.941
(continued)
294
L. Mammino