| Title: | 2av_OSS_Conf2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/480261 |
| 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 | 1.224867 |
| C2 | C3 | 1.433063 |
| C2 | N14 | 1.420686 |
| C3 | C4 | 1.493515 |
| C3 | C13 | 1.491021 |
| C4 | H19 | 1.092022 |
| C4 | H20 | 1.095211 |
| C4 | C5 | 1.537020 |
| C5 | H22 | 1.095746 |
| C5 | H21 | 1.093107 |
| C5 | C6 | 1.498240 |
| C6 | C7 | 1.414996 |
| C6 | C13 | 1.498833 |
| C7 | C12 | 1.416010 |
| C7 | C8 | 1.416170 |
| C8 | H23 | 1.082983 |
| C8 | C9 | 1.382020 |
| C9 | C10 | 1.394395 |
| C9 | H24 | 1.083091 |
| C10 | C11 | 1.394457 |
| C10 | H25 | 1.082185 |
| C11 | H26 | 1.083106 |
| C11 | C12 | 1.382003 |
| C12 | H27 | 1.082891 |
| C13 | H29 | 1.097172 |
| C13 | H28 | 1.097006 |
| N14 | C15 | 1.363305 |
| N14 | N18 | 1.349651 |
| C15 | H30 | 1.075874 |
| C15 | C16 | 1.364989 |
| C16 | C17 | 1.416102 |