Supplementary Information. Nearly all the geometries are obtained with both HF
and DFT, with similar shapes.
In many cases, the optimisation does not change the site to which the water
molecule binds; it is the case of inputs in which it binds to O14 or to O23, but also
to other favourable sites. There are, however, also several cases in which the
1-d-r-ξ-αδ-1aq-O14
1-d-r-ξ-αδ-1aq-O14-O26
1-d-r-ξ-αδ-1aq-O26
1-d-r-ξ-αδ-1aq-O23
1-d-r-ξ-αδ-1aq-O10
1-d-r-ξ-αδ-1aq-O12
3-d-r-ξ-ε-1aq-H27
1-d-r-αδ-1aq-H17-π1
1-d-w-α-1aq-H17
3-s-w-η-γτ-1-aq-O14
3-s-w-η-γτ-1-aq-O12
1-s-r-u-δ-1aq-O12-π1
1-s-r-δ-1aq-H15-O26
3-s-w-a-γτ-1aq-O8
1-s-r-u-δ-1aq-H15
1-s-r-βδ-1aq-H27-O8
3-s-w-η-γ-1aq-O10-H27
Fig. 5 Representative adducts of arzanol with one water molecule attached to different donor or
acceptor sites. The first two rows show adducts of the lowest energy conformer of arzanol
(1-d-r-ξ-αδ), the other rows show other relevant types of arrangement of the water molecule,
for different types of conformers
290
L. Mammino