| B3LYP/6-31G* Methoda |
Exp.b,c |
| Parameter |
C1 |
C2 |
C3 |
|
| Bond Length (Å) |
| C1=C2 |
1.390 |
1.389 |
1.389 |
1.366 |
| C2=C3 |
1.411 |
1.411 |
1.412 |
1.394 |
| C3=C4 |
1.393 |
1.393 |
1.394 |
1.380 |
| C4=N5 |
1.373 |
1.375 |
1.376 |
1.369 |
| N5=C1 |
1.361 |
1.360 |
1.360 |
1.349 |
| C1-C9 |
1.486 |
1.492 |
1.492 |
|
| C4 -C13 |
1.466 |
1.464 |
1.465 |
1.445 |
| C13 -C14 |
1.516 |
1.516 |
1.516 |
1.500 |
| N5 –H6 |
1.011 |
1.011 |
1.012 |
0.914 |
| C13=O18 |
1.227 |
1.228 |
1.228 |
1.227 |
| C9 –F11 |
1.373 |
1.364 |
1.374 |
1.371c |
| C9 – F12 |
1.372 |
1.374 |
1.365 |
1.372c |
| C9 –H10 |
1.094 |
1.096 |
1.097 |
1.000 |
| C14 –H15 |
1.091 |
1.091 |
1.091 |
0.965 |
| C14 –H16 |
1.096 |
1.096 |
1.096 |
0.999 |
| C14 –H17 |
1.096 |
1.096 |
1.096 |
0.932 |
| C2 –H7 |
1.081 |
1.080 |
1.081 |
0.981 |
| C3 -H8 |
1.081 |
1.081 |
1.082 |
0.949 |
| RMSD |
0.019 |
0.019 |
0.019 |
|
| Bond angle (degrees) |
| H10-C9-F11 |
107.9 |
107.4 |
106.9 |
110.5c |
| H10-C9-F12 |
108.8 |
106.9 |
107.4 |
110.5c |
| F11-C9-F12 |
106.6 |
109.0 |
109.0 |
105.8c |
| H10-C9-C1 |
112.5 |
114.3 |
114.3 |
110.5 |
| F11-C9-C1 |
111.2 |
109.8 |
109.3 |
109.4c |
| F12-C9-C1 |
109.6 |
109.3 |
109.8 |
110.0c |
| C9-C1-C2 |
130.3 |
130.3 |
130.3 |
|
| C9-C1-N5 |
121.6 |
121.4 |
121.4 |
|
| C1-C2-H7 |
125.7 |
125.5 |
125.5 |
127.4 |
| C1-C5-H6 |
127.3 |
127.3 |
127.3 |
123.0 |
| H7-C2-C3 |
127.1 |
127.5 |
127.5 |
125.2 |
| H6-N5-C4 |
122.6 |
122.6 |
122.6 |
127.5 |
| H8-C3-C4 |
125.9 |
125.8 |
125.8 |
126.0 |
| C3-C4-C13 |
134.0 |
134.2 |
134.2 |
131.4 |
| N5-C4-C13 |
118.7 |
118.6 |
118.6 |
121.6 |
| C4-C13-O18 |
119.8 |
119.8 |
119.8 |
|
| C4-C13-C14 |
118.1 |
118.1 |
118.1 |
118.2 |
| O18-C13-C14 |
122.1 |
122.1 |
122.1 |
|
| C13-C14-H15 |
109.1 |
109.0 |
109.0 |
110.6 |
| C13-C14-H16 |
110.7 |
110.7 |
110.8 |
112.5 |
| C13-C14-H17 |
110.8 |
110.8 |
110.7 |
113.9 |
| RMSD |
0.6 |
0.7 |
0.7 |
|
| C2-C1-C9-H10 |
-24.948 |
-86.535 |
86.432 |
|
| C2-C1-C9-F11 |
96.212 |
34.246 |
-153.825 |
|
| C2-C1-C9-F12 |
-146.189 |
153.72855 |
-34.338 |
|
| N5-C1-C9-H10 |
158.823 |
88.725 |
-88.814 |
|
| N5-C1-C9-F11 |
-80.015 |
-150.494 |
30.928 |
|
| N5-C1-C9-F12 |
37.582 |
-31.011 |
150.415 |
|
| C3-C4-C13-O18 |
178.794 |
-179.148 |
179.121 |
|
| N5-C4-C13-O18 |
-0.279 |
0.006 |
0.011 |
|
| C4-C13-C14-H15 |
179.290 |
179.004 |
-178.858 |
|
| C4-C13-C14-H16 |
-60.267 |
-60.588 |
-58.234 |
|
| C4-C13-C14-H17 |
58.702 |
58.397 |
60.751 |
|
| O18-C13-C14-H15 |
-0.806 |
-1.064 |
1.223 |
|
| O18-C13-C14-H16 |
119.635 |
119.344 |
121.847 |
|
| O18-C13-C14-H17 |
-121.394 |
-121.671 |
-119.168 |
|
| H6-N5-C4-C13 |
1.492 |
-2.912 |
2.859 |
0.31 |
| H8-C3-C4-C13 |
0.797 |
-0.754 |
0.798 |
1.88 |
|
