| Title: | 2av_OSS_Conf1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480260 |
| 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 |
|---|---|---|
| H1 | C16 | 1.076184 |
| C2 | O25 | 1.224845 |
| C2 | N14 | 1.420431 |
| C2 | C3 | 1.432595 |
| C3 | C4 | 1.491903 |
| C3 | C13 | 1.492967 |
| C4 | H20 | 1.089188 |
| C4 | H19 | 1.094604 |
| C4 | C5 | 1.539249 |
| C5 | H21 | 1.096776 |
| C5 | H22 | 1.092174 |
| C5 | C6 | 1.497916 |
| C6 | C7 | 1.414351 |
| C6 | C13 | 1.497707 |
| C7 | C8 | 1.416339 |
| C7 | C12 | 1.416223 |
| C8 | C9 | 1.382043 |
| C8 | H24 | 1.083023 |
| C9 | H27 | 1.083110 |
| C9 | C10 | 1.394359 |
| C10 | C11 | 1.394513 |
| C10 | H26 | 1.082182 |
| C11 | C12 | 1.381840 |
| C11 | H23 | 1.083105 |
| C12 | H32 | 1.082830 |
| C13 | H29 | 1.098610 |
| C13 | H28 | 1.099048 |
| N14 | C15 | 1.362920 |
| N14 | N18 | 1.349604 |
| C15 | H31 | 1.076006 |
| C15 | C16 | 1.365114 |
| C16</ |