| Atom
position |
B3LYP/6-311+G(d,p)
(ppm) |
TMS
B3LYP/6-311+G(2d,p)
GIAO
(ppm) |
Shift
(ppm) |
Experimental value |
| C3 |
22.62 |
205.09 |
182.47 |
175.0 |
| C4 |
120.66 |
61.80 |
58.86 |
30.0 |
| C10 |
148.14 |
34.32 |
113.82 |
125.0 |
| C12 |
163.67 |
18.79 |
144.88 |
150.0 |
| C16 |
165.71 |
16.75 |
148.96 |
150.0 |
| N6 |
211.70 |
46.69 |
165.01 |
175.0 |
| O1 |
103.74 |
423.74 |
320 |
- |
| O2 |
248.16 |
568.16 |
320 |
- |
| H5 |
28.85 |
3.03 |
25.82 |
19.0 |
| H7 |
28.16 |
3.71 |
24.45 |
19.0 |
| H8 |
28.17 |
3.70 |
24.47 |
19.0 |
| H9 |
28.69 |
3.18 |
25.51 |
19.0 |
| H11 |
31.15 |
0.72 |
30.43 |
- |
| H13 |
29.92 |
1.95 |
27.97 |
- |
| H14 |
31.74 |
0.13 |
31.61 |
- |
| H15 |
31.74 |
0.14 |
31.6 |
- |
| H17 |
32.14 |
0.26 |
31.88 |
- |
| H18 |
31.96 |
0.08 |
31.88 |
- |
| H19 |
31.13 |
0.74 |
30.39 |
- |
|
