| Title: | 3av_OSS |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480252 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Hölter, Niklas |
| Formula: | C15H14N2O |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( M062X ) |
| Calculation type: | Single point |
| Method: | DFT ( M062X ) |
| Multiplicity | 3 |
| Charge | 0 |
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C2 | 1.222798 |
| C2 | N3 | 1.420422 |
| C2 | C8 | 1.434761 |
| N3 | C4 | 1.362594 |
| N3 | N7 | 1.349741 |
| C4 | H20 | 1.076206 |
| C4 | C5 | 1.365329 |
| C5 | C6 | 1.416519 |
| C5 | H21 | 1.076201 |
| C6 | N7 | 1.315682 |
| C6 | H32 | 1.079222 |
| C8 | C9 | 1.491838 |
| C8 | C11 | 1.508112 |
| C9 | C10 | 1.540275 |
| C9 | H23 | 1.088772 |
| C9 | H22 | 1.095989 |
| C10 | H24 | 1.098475 |
| C10 | C12 | 1.489599 |
| C10 | H25 | 1.091072 |
| C11 | C12 | 1.499768 |
| C11 | H27 | 1.099216 |
| C11 | C13 | 1.522368 |
| C12 | H29 | 1.080146 |
| C13 | C18 | 1.394807 |
| C13 | C14 | 1.390327 |
| C14 | H19 | 1.084008 |
| C14 | C15 | 1.390894 |
| C15 | C16 | 1.388853 |
| C15 | H30 | 1.082839 |
| C16 | H31 | 1.082626 |
| C16 | C17 | 1.391244 |
| C |