| Geometrical
Parameters |
Methods |
| HF |
B3LYP |
B3PW91 |
| 6-311+G
(d, p) |
6-31+G
(d, p) |
6-311+G
(d, p) |
6-31+G
(d, p) |
6-311+G
(d, p) |
| Bond length (Å) |
| O1-C3 |
1.321 |
1.343 |
1.342 |
1.337 |
1.336 |
| O2-C3 |
1.179 |
1.210 |
1.202 |
1.209 |
1.201 |
| C3-C4 |
1.537 |
1.553 |
1.553 |
1.549 |
1.538 |
| C4-H5 |
1.089 |
1.099 |
1.097 |
1.100 |
1.097 |
| C4-N6 |
1.461 |
1.478 |
1.477 |
1.471 |
1.468 |
| C4-C10 |
1.544 |
1.553 |
1.552 |
1.547 |
1.548 |
| C6-H7 |
1.001 |
1.017 |
1.016 |
1.016 |
1.012 |
| C6-H8 |
2.032 |
1.867 |
1.881 |
1.825 |
1.884 |
| C6-H9 |
0.997 |
1.014 |
1.012 |
1.013 |
1.013 |
| C10-H11 |
1.088 |
1.100 |
1.097 |
1.100 |
1.099 |
| C10-C12 |
1.533 |
1.539 |
1.537 |
1.533 |
1.520 |
| C10-C16 |
1.533 |
1.538 |
1.536 |
1.532 |
1.532 |
| C12-H13 |
1.079 |
1.089 |
1.087 |
1.090 |
1.090 |
| C12-H14 |
1.085 |
1.095 |
1.093 |
1.095 |
1.093 |
| C12-H15 |
1.088 |
1.098 |
1.096 |
1.097 |
1.094 |
| C16-H17 |
1.084 |
1.094 |
1.092 |
1.094 |
1.094 |
| C16-H18 |
1.088 |
1.098 |
1.096 |
1.097 |
1.095 |
| C16-H19 |
1.085 |
1.094 |
1.092 |
1.094 |
1.093 |
| Bond angle (°) |
| O1-C3-O2 |
121.59 |
122.03 |
122.05 |
122.38 |
122.98 |
| O1-C3-C4 |
113.96 |
113.31 |
113.30 |
112.96 |
113.45 |
| O2-C3-C4 |
124.41 |
124.62 |
124.61 |
124.62 |
123.54 |
| C3-C4-H5 |
104.64 |
104.97 |
104.75 |
104.89 |
106.34 |
| C3-C4-N6 |
107.31 |
107.13 |
107.38 |
107.03 |
107.66 |
| C3-C4-C10 |
113.01 |
113.61 |
113.47 |
113.69 |
111.27 |
| H5-C4-N6 |
106.01 |
106.21 |
106.18 |
106.44 |
112.99 |
| H5-C4-C10 |
108.20 |
107.86 |
107.87 |
107.83 |
108.21 |
| N6-C4-C10 |
116.76 |
116.21 |
116.32 |
116.12 |
110.30 |
| C4-N6-H7 |
111.54 |
111.49 |
111.47 |
111.41 |
112.12 |
| C4-N6-H8 |
81.09 |
84.62 |
84.15 |
84.86 |
83.18 |
| C4-N6-H9 |
111.64 |
112.00 |
111.89 |
112.11 |
111.80 |
| H7-N6-H8 |
108.16 |
106.20 |
106.43 |
106.36 |
131.59 |
| H7-N6-H9 |
107.64 |
107.52 |
107.46 |
107.58 |
107.52 |
| H8-C6-H9 |
133.48 |
132.68 |
132.99 |
132.22 |
108.13 |
| C4-C10-H11 |
107.78 |
107.50 |
107.50 |
107.53 |
106.74 |
| C4-C10-C12 |
111.42 |
111.75 |
111.70 |
111.71 |
112.86 |
| C4-C10-C16 |
111.55 |
111.3 |
111.40 |
111.19 |
110.75 |
| H11-C10-C12 |
108.19 |
108.22 |
108.23 |
108.25 |
108.31 |
| H11-C10-C16 |
108.33 |
108.34 |
108.33 |
108.43 |
108.39 |
| C12-C10-C16 |
109.43 |
109.55 |
109.53 |
109.58 |
109.60 |
| C10-C12-H13 |
111.76 |
111.61 |
111.66 |
111.53 |
112.50 |
| C10-C12-H14 |
110.10 |
110.06 |
110.09 |
110.13 |
109.59 |
| C10-C12-H15 |
110.45 |
110.39 |
110.37 |
110.40 |
111.06 |
| H13-C12-H14 |
108.24 |
108.74 |
108.65 |
108.77 |
108.21 |
| H13-C12-H15 |
108.67 |
108.46 |
108.47 |
108.42 |
107.40 |
| H14-C12-H15 |
107.46 |
107.4 |
107.45 |
107.44 |
107.88 |
| C10-C16-H17 |
112.75 |
113.12 |
113.09 |
113.21 |
113.78 |
| C10-C16-H18 |
111.24 |
111.06 |
111.09 |
111.02 |
110.67 |
| C10-C16-H19 |
109.92 |
109.87 |
109.86 |
109.93 |
110.05 |
| H17-C16-H18 |
108.05 |
107.99 |
108.02 |
107.99 |
107.75 |
| H17-C16-H19 |
107.28 |
107.24 |
107.25 |
107.17 |
106.67 |
| H18-C16-H19 |
107.35 |
107.29 |
107.27 |
107.25 |
107.63 |
| Dihedral angles (˚) |
| O1-C3-C4-H5 |
-79.63 |
-93.09 |
-92.17 |
-94.43 |
-145.33 |
| O1-C3-C4-N6 |
32.70 |
19.54 |
20.43 |
18.38 |
-23.95 |
| O1-C3-C4-C10 |
162.86 |
149.28 |
150.41 |
147.98 |
97.03 |
| O2-C3-C4-H5 |
98.87 |
85.14 |
86.09 |
83.82 |
35.52 |
| O2-C3-C4-N6 |
-148.78 |
-162.21 |
-161.29 |
-163.35 |
156.90 |
| O2-C3-C4-C10 |
-18.62 |
-32.47 |
-31.31 |
-33.75 |
-82.10 |
| C3-C4-N6-H7 |
80.52 |
88.46 |
87.97 |
89.56 |
151.93 |
| C3-C4-N6-H8 |
-25.57 |
-16.85 |
-17.41 |
-16.02 |
19.63 |
| O3-C4-C6-H9 |
-158.98 |
-150.99 |
-151.64 |
-149.80 |
-87.21 |
| H5-C4-O6-H7 |
-168.06 |
-159.73 |
-160.38 |
-158.67 |
-90.92 |
| H5-C4-O6-H8 |
85.83 |
94.94 |
94.22 |
95.73 |
136.76 |
| H5-C4-O6-H9 |
-47.57 |
-39.19 |
-40.01 |
-38.03 |
29.92 |
| C10-C4-N6-H7 |
-47.48 |
-39.77 |
-40.38 |
-38.64 |
30.34 |
| C10-C4-N6-H8 |
-153.59 |
-145.09 |
-145.77 |
-144.22 |
-101.95 |
| C10-C4-N6-H9 |
72.99 |
80.76 |
79.99 |
81.99 |
151.19 |
| C3-C4-C10-H11 |
-47.10 |
-49.82 |
-49.48 |
-50.17 |
-67.78 |
| C3-C4-C10-C12 |
71.45 |
68.79 |
69.11 |
68.46 |
51.10 |
| C3-C4-C10-C16 |
-165.9 |
-168.34 |
-168.03 |
-168.74 |
174.41 |
| C5-C4-C10-H11 |
-162.49 |
-165.75 |
-165.05 |
-166.03 |
175.72 |
| C5-C4-C10-C12 |
-43.94 |
-47.14 |
-46.46 |
-47.39 |
-65.38 |
| C5-C4-C10-C16 |
78.69 |
75.72 |
76.39 |
75.39 |
57.92 |
| N6-C4-C10-H11 |
78.08 |
75.17 |
75.85 |
74.68 |
51.64 |
| N6-C4-C10-C12 |
-163.35 |
-166.20 |
-165.55 |
-166.66 |
170.52 |
| N6-C4-C10-C16 |
-40.71 |
-43.34 |
-42.69 |
-43.88 |
-66.15 |
| C4-C10-C12-H13 |
-57.57 |
-58.20 |
-58.30 |
-57.86 |
-60.55 |
| C4-C10-C12-H14 |
-177.91 |
-179.05 |
-179.09 |
-178.74 |
179.0 |
| C4-C10-C12-H15 |
63.55 |
62.50 |
62.44 |
62.76 |
59.88 |
| H11-C10-C12-H13 |
60.73 |
59.97 |
59.85 |
60.35 |
57.41 |
| H11-C10-C12-H14 |
-59.59 |
-60.86 |
-60.93 |
-60.52 |
-63.03 |
| H11-C10-C12-H15 |
-178.13 |
-179.31 |
-179.39 |
-179.01 |
177.85 |
| C16-C10-C12-H13 |
178.58 |
177.91 |
177.78 |
178.44 |
175.50 |
| C16-C10-C12-H14 |
58.24 |
57.06 |
56.99 |
57.55 |
55.05 |
| C16-C10-C12-H15 |
-60.28 |
-61.37 |
-61.46 |
-60.93 |
-64.05 |
| C4-C10-C16-H17 |
63.43 |
62.42 |
62.32 |
62.43 |
59.27 |
| C4-C10-C16-H18 |
-58.14 |
-59.21 |
-59.33 |
-59.23 |
-62.22 |
| C4-C10-C16-H19 |
-176.91 |
-177.75 |
-177.87 |
-177.74 |
178.92 |
| H11-C10-C16-H17 |
-55.04 |
-55.59 |
-55.71 |
-55.59 |
-57.51 |
| H11-C10-C16-H18 |
-176.61 |
-177.22 |
-177.38 |
-177.25 |
-179.02 |
| H11-C10-C16-H19 |
64.60 |
64.22 |
64.07 |
64.22 |
62.13 |
| C12-C10-C16-H17 |
-172.79 |
-173.45 |
-173.58 |
-173.56 |
-175.55 |
| C12-C10-C16-H18 |
65.62 |
64.90 |
64.75 |
64.76 |
62.94 |
| C12-C10-C16-H19 |
-53.14 |
-53.64 |
-53.78 |
-53.74 |
-55.904 |
|
