Table 3 (continued)
Conformer
IHB
considered
Parameters of the IHB
HF/6-31G(d,p) results
DFT/B3LYP/6-31+G(d,p)
results
H⋯O
(Å)
O⋯O
(Å)
OĤO
H⋯O
(Å)
O⋯O
(Å)
OĤO
H25⋯O19
1.753
2.592
142.2
1.601
2.529
150.8
H26⋯O21
2.199
2.709
112.7
2.186
2.737
114.6
H28⋯O21
2.141
2.733
111.5
2.238
2.765
113.0
6-c
H23⋯O17
2.198
2.698
111.9
2.190
2.732
114.0
H25⋯O17
2.200
2.709
112.7
2.191
2.740
114.5
H26⋯O19
1.775
2.613
144.3
1.621
2.540
150.8
H28⋯O21
2.136
2.669
114.3
2.079
2.662
116.7
7
H23⋯O41
1.939
2.884
174.3
1.838
2.812
173.3
H25⋯O17
2.103
2.647
115.1
2.049
2.647
117.7
H26⋯O19
1.789
2.624
144.0
1.638
2.558
150.3
8
H23⋯O41
2.159
2.778
122.1
1.973
2.735
133.6
H25⋯O19
1.776
2.610
144.0
1.634
2.551
150.1
H26⋯O21
2.198
2.707
112.6
2.185
2.736
114.6
H28⋯O21
2.246
2.735
111.2
2.245
2.768
112.7
9-a
H23⋯O17
2.188
2.697
112.6
2.183
2.731
114.4
H25⋯O17
2.202
2.704
112.5
2.193
2.740
114.3
H26⋯O19
1.793
2.627
143.9
1.647
2.563
150.0
9-b
H23⋯O17
2.187
2.695
112.6
2.184
2.730
114.2
H25⋯O17
2.200
2.708
112.6
2.189
2.739
114.5
H26⋯O19
1.789
2.623
144.0
1.641
2.559
150.2
9-c
H23⋯O17
2.199
2.698
111.9
2.190
2.732
113.9
H25⋯O17
2.201
2.709
112.6
2.192
2.741
114.4
H26⋯O19
1.791
2.626
144.1
1.643
2.561
150.3
10
H23⋯O41
1.808
2.628
162.1
1.740
2.696
164.2
H25⋯O17
2.091
2.641
115.6
2.039
2.643
118.2
H26⋯O21
2.194
2.705
112.8
2.177
2.732
114.9
H28⋯O21
2.245
2.735
111.3
2.241
2.766
112.9
11-a
H23⋯O17
2.187
2.697
112.7
2.182
2.731
114.5
H25⋯O17
2.194
2.704
112.8
2.182
2.735
114.8
H26⋯O21
2.191
2.704
112.9
2.175
2.731
114.9
H28⋯O21
2.246
2.735
111.2
2.243
2.767
112.8
11-b
H23⋯O17
2.186
2.695
112.7
2.181
2.729
114.4
H25⋯O17
2.193
2.705
112.9
2.179
2.734
114.9
H26⋯O21
2.195
2.706
112.8
2.178
2.733
114.9
H28⋯O21
2.245
2.736
111.4
2.240
2.766
112.9
11-c
H23⋯O17
2.198
2.699
112.0
2.189
2.732
114.0
H25⋯O17
2.193
2.705
112.9
2.180
2.735
114.9
H26⋯O21
2.193
2.706
113.0
2.175
2.732
115.0
H28⋯O21
2.239
2.733
111.6
2.238
2.766
113.1
Ab-Initio and DFT Study of the Muchimangin-B Molecule
101