| Geometrical Parameters |
Methods |
Experimental Value |
| HF |
B3LYP |
B3PW91 |
| 6-311G (d, p) |
6-31G (d, p) |
6-311G (d, p) |
6-31G (d, p) |
6-311G (d, p) |
| Bond length (Å) |
| C1-C2 |
1.408 |
1.420 |
1.416 |
1.418 |
1.414 |
1.392 |
| C1-C6 |
1.410 |
1.426 |
1.423 |
1.424 |
1.420 |
1.406 |
| C1-O18 |
1.299 |
1.315 |
1.315 |
1.310 |
1.310 |
1.357 |
| C2-C3 |
1.371 |
1.382 |
1.379 |
1.380 |
1.377 |
1.402 |
| C2-N9 |
1.458 |
1.475 |
1.482 |
1.470 |
1.475 |
1.451 |
| C3-C4 |
1.385 |
1.394 |
1.391 |
1.392 |
1.389 |
1.384 |
| C3-H7 |
1.071 |
1.082 |
1.081 |
1.083 |
1.082 |
1.080 |
| C4-C5 |
1.371 |
1.383 |
1.380 |
1.381 |
1.378 |
1.387 |
| C4-N12 |
1.451 |
1.469 |
1.477 |
1.464 |
1.471 |
1.451 |
| C5-C6 |
1.384 |
1.391 |
1.389 |
1.389 |
1.386 |
1.383 |
| C5-H8 |
1.070 |
1.082 |
1.080 |
1.083 |
1.082 |
1.080 |
| C6-N15 |
1.449 |
1.457 |
1.465 |
1.451 |
1.458 |
1.451` |
| N9-O10 |
1.194 |
1.229 |
1.222 |
1.224 |
1.216 |
1.225 |
| N9-O11 |
1.186 |
1.224 |
1.216 |
1.218 |
1.211 |
1.217 |
| N12-O13 |
1.192 |
1.228 |
1.221 |
1.223 |
1.215 |
1.225 |
| N12-O14 |
1.191 |
1.228 |
1.221 |
1.222 |
1.215 |
1.217 |
| N15-O16 |
1.183 |
1.219 |
1.212 |
1.214 |
1.206 |
1.225 |
| N15-O17 |
1.206 |
1.251 |
1.243 |
1.245 |
1.238 |
1.217 |
| O17-H19 |
1.782 |
1.646 |
1.676 |
1.625 |
1.649 |
- |
| O18-H19 |
0.953 |
0.994 |
0.987 |
0.995 |
0.989 |
0.820 |
| Bond angle (°) |
| C2-C1-C6 |
115.84 |
115.83 |
115.72 |
115.77 |
115.64 |
- |
| C2-C1-O18 |
119.31 |
120.82 |
120.34 |
120.97 |
120.55 |
- |
| C6-C1-O18 |
124.80 |
123.31 |
123.91 |
123.22 |
123.77 |
- |
| C1-C2-C3 |
122.49 |
122.08 |
122.34 |
122.09 |
122.35 |
- |
| C1-C2-N9 |
120.81 |
121.03 |
120.66 |
121.01 |
120.65 |
- |
| C3-C2-N9 |
116.69 |
116.87 |
116.99 |
116.88 |
116.98 |
- |
| C2-C3-C4 |
119.18 |
119.41 |
119.25 |
119.44 |
119.28 |
- |
| C2-C3-H7 |
120.03 |
119.92 |
120.12 |
119.90 |
120.09 |
- |
| C4-C3-H7 |
120.77 |
120.66 |
120.62 |
120.65 |
120.61 |
- |
| C3-C4-C5 |
121.13 |
121.47 |
121.41 |
121.45 |
121.38 |
- |
| C3-C4-N12 |
119.43 |
119.29 |
119.31 |
119.29 |
119.32 |
- |
| C5-C4-N12 |
119.43 |
119.22 |
119.26 |
119.25 |
119.28 |
- |
| C4-C5-C6 |
119.10 |
118.67 |
118.77 |
118.63 |
118.73 |
- |
| C4-C5-H8 |
120.82 |
120.97 |
120.95 |
120.98 |
120.97 |
- |
| C6-C5-H8 |
120.06 |
120.35 |
120.26 |
120.37 |
120.28 |
- |
| C1-C6-C5 |
122.20 |
122.50 |
122.46 |
122.58 |
122.55 |
- |
| C1-C6-N15 |
120.85 |
120.19 |
120.28 |
120.08 |
120.15 |
- |
| C5-C6-N15 |
116.94 |
117.30 |
117.25 |
117.32 |
117.28 |
- |
| C2-N9-O10 |
116.22 |
116.35 |
116.29 |
116.31 |
116.26 |
- |
| C2-N9-O11 |
117.98 |
117.81 |
117.52 |
117.67 |
117.41 |
- |
| O10-N9-O11 |
125.75 |
125.80 |
126.15 |
125.98 |
126.30 |
- |
| C4-N12-O13 |
117.29 |
117.24 |
117.18 |
117.17 |
117.12 |
- |
| C4-N12-O14 |
117.16 |
117.17 |
117.07 |
117.08 |
117.00 |
- |
| O13-N12-O14 |
125.53 |
125.58 |
125.74 |
125.73 |
125.87 |
- |
| C6-N15-O16 |
118.16 |
118.95 |
118.84 |
118.99 |
118.91 |
- |
| C6-N15-O17 |
117.89 |
117.87 |
117.54 |
117.72 |
117.41 |
- |
| O16-N15-O17 |
123.93 |
123.17 |
123.60 |
123.28 |
123.66 |
- |
| C1-O18-H19 |
110.76 |
106.52 |
107.05 |
106.08 |
106.42 |
- |
| Dihedral angles (°) |
| C6-C1-C2-C3 |
1.466 |
1.3076 |
1.149 |
0.8878 |
1.151 |
- |
| C6-C1-C2-N9 |
-178.32 |
-178.85 |
-178.77 |
-178.8 |
-178.7 |
- |
| O18-C1-C2-C3 |
-176.45 |
-177.36 |
-177.18 |
-177.3 |
-177.1 |
- |
| O18-C1-C2-N9 |
3.7576 |
2.9185 |
2.8913 |
2.9281 |
2.925 |
- |
| C2-C1-C6-C5 |
-0.0635 |
0.3338 |
0.1648 |
0.3803 |
0.219 |
- |
| C2-C1-C6-N15 |
-179.74 |
-179.53 |
-179.55 |
-179.4 |
-179.5 |
- |
| O18-C1-C6-C5 |
177.72 |
178.516 |
178.428 |
178.54 |
178.46 |
- |
| O18-C1-C6-N15 |
-1.955 |
-1.3538 |
-1.2911 |
-1.331 |
-1.27 |
- |
| C2-C1-O18-H19 |
178.52 |
178.269 |
178.052 |
178.21 |
178.04 |
- |
| C6-C1-O18-H19 |
0.8105 |
0.1744 |
-0.1351 |
0.1478 |
-0.117 |
- |
| C1-C2-C3-C4 |
-2.032 |
-1.5772 |
-1.8541 |
-1.662 |
-1.923 |
- |
| C1-C2-C3-H7 |
178.18 |
178.319 |
177.900 |
178.24 |
177.89 |
- |
| N9-C2-C3-C4 |
177.76 |
178.152 |
178.075 |
178.10 |
178.00 |
- |
| N9-C2-C3-H7 |
-2.014 |
-1.9507 |
-2.1694 |
-1.990 |
-2.181 |
- |
| C1-C2-N9-O10 |
-145.8 |
-152.28 |
-146.70 |
-151.8 |
-146. |
- |
| C1-C2-N9-O11 |
36.250 |
29.2751 |
35.0592 |
29.729 |
35.55 |
- |
| C3-C2-N9-O10 |
34.382 |
27.9808 |
33.3687 |
28.386 |
33.86 |
- |
| C3-C2-N9-O11 |
-143.5 |
-150.45 |
-144.87 |
-150.0 |
-144.3 |
- |
| C2-C3-C4-C5 |
1.1688 |
1.0898 |
1.2392 |
1.178 |
1.3193 |
- |
| C2-C3-C4-N12 |
-178.9 |
-179.13 |
-179.09 |
-179.0 |
-179.0 |
- |
| H7-C3-C4-C5 |
-179.0 |
-178.80 |
-178.51 |
-178.7 |
-178.4 |
- |
| H7-C3-C4-N12 |
0.8001 |
0.9706 |
1.1482 |
1.0071 |
1.1373 |
- |
| C3-C4-C5-C6 |
0.1782 |
0.0726 |
0.026 |
0.0477 |
0.0006 |
- |
| C3-C4-C5-H8 |
179.71 |
179.675 |
179.622 |
179.63 |
179.58 |
- |
| N12-C4-C5-C6 |
-179.6 |
-179.70 |
-179.63 |
-179.6 |
-179.6 |
- |
| N12-C4-C5-H8 |
-0.132 |
-0.1012 |
-0.0404 |
-0.105 |
-0.052 |
- |
| C3-C4-N12-O13 |
-179.4 |
-179.51 |
-179.32 |
-179.4 |
-179.2 |
- |
| C3-C4-N12-O14 |
0.5989 |
0.4985 |
0.6989 |
0.527 |
0.747 |
- |
| C5-C4-N12-O13 |
0.4134 |
0.266 |
0.3458 |
0.256 |
0.364 |
- |
| C5-C4-N12-O14 |
-179.5 |
-179.71 |
-179.63 |
-179.7 |
-179.6 |
- |
| C4-C5-C6-C1 |
-0.729 |
-0.7932 |
-0.7334 |
-0.837 |
-0.777 |
- |
| C4-C5-C6-N15 |
178.96 |
179.080 |
178.994 |
179.03 |
178.96 |
- |
| H8-C5-C6-C1 |
179.72 |
179.601 |
179.667 |
179.57 |
179.63 |
- |
| H8-C5-C6-N15 |
-0.582 |
-0.5251 |
-0.6049 |
-0.547 |
-0.615 |
- |
| C1-C6-N15-O16 |
-178.4 |
-178.65 |
-178.31 |
-178.64 |
-178.3 |
- |
| C1-C6-N15-O17 |
1.6025 |
1.4008 |
1.7265 |
1.415 |
1.743 |
- |
| C5-C6-N15-O16 |
1.8929 |
1.4677 |
1.9512 |
1.477 |
1.946 |
|
| C5-C6-N15-O17 |
-178.0 |
-178.47 |
-178.00 |
-178.46 |
-178.0 |
|
|
