GENERAL INFO
| Title: | /No_solvation/Ti(pc)O-CO2_assembly Ti(pc)O_unrelaxed_fragment |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332020 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C32H16N8OTi |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ti1 | N5 | 2.082617 |
| Ti1 | N32 | 2.080180 |
| Ti1 | O58 | 1.604635 |
| Ti1 | N33 | 2.082786 |
| Ti1 | N4 | 2.085049 |
| N2 | C9 | 1.316867 |
| N2 | C12 | 1.316610 |
| N3 | C27 | 1.317025 |
| N3 | C20 | 1.316867 |
| N4 | C20 | 1.367487 |
| N4 | C40 | 1.367527 |
| N5 | C27 | 1.365786 |
| N5 | C9 | 1.365640 |
| C6 | H7 | 1.083779 |
| C6 | C18 | 1.383951 |
| C6 | C13 | 1.399922 |
| C8 | C10 | 1.397917 |
| C8 | C27 | 1.448137 |
| C8 | C18 | 1.386726 |
| C9 | C10 | 1.448192 |
| C10 | C23 | 1.386667 |
| C11 | C16 | 1.386369 |
| C11 | C15 | 1.397688 |
| C11 | C12 | 1.448758 |
| C12 | N32 | 1.365006 |
| C13 | C23 | 1.383920 |
| C13 | H14 | 1.083780 |
| C15 | C21 | 1.386405 |
| C15 | C48 | 1.448675 |
| C16 | H17 | 1.082899 |
| C16 | C25 | 1.384187 |
| C18 | H19 | 1.082911 |
| C20 | C43 | 1.446728 |
| C21 | H22 | 1.082908 |
| C21 | C28 | 1.384146 |
| C23 | H24 | 1.082907 |
| C25 | C28 | 1.399634 |
| C25 | H26 | 1.083782 |
| C28 | H29 | 1.083783 |
| N30 | C40 | 1.316792 |
| N30 | C37 | 1.317067 |
| N31 | C55 | 1.316839 |
| N31 | C48 | 1.316656 |
| N32 | C48 | 1.364981 |
| N33 | C55 | 1.365726 |
| N33 | C37 | 1.365822 |
| C34 | C46 | 1.383946 |
| C34 | C41 | 1.399935 |
| C34 | H35 | 1.083779 |
| C36 | C46 | 1.386683 |
| C36 | C38 | 1.397926 |
| C36 | C55 | 1.448293 |
| C37 | C38 | 1.447978 |
| C38 | C51 | 1.386738 |
| C39 | C43 | 1.397894 |
| C39 | C40 | 1.446842 |
| C39 | C44 | 1.386852 |
| C41 | C51 | 1.383898 |
| C41 | H42 | 1.083781 |
| C43 | C49 | 1.386855 |
| C44 | C53 | 1.383502 |
| C44 | H45 | 1.082857 |
| C46 | H47 | 1.082898 |
| C49 | C56 | 1.383464 |
| C49 | H50 | 1.082866 |
| C51 | H52 | 1.082916 |
| C53 | C56 | 1.400230 |
| C53 | H54 | 1.083774 |
| C56 | H57 | 1.083777 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2592.06420932903939 | Eh |
| Nuclear Repulsion | 5063.44499656000880 | Eh |
| Electronic Energy | -7656.58714322505875 | Eh |
| One Electron Energy | -13607.79530202775277 | Eh |
| Two Electron Energy | 5951.20815880269402 | Eh |
| Potential Energy | -5178.40868529529325 | Eh |
| Kinetic Energy | 2586.34447596625341 | Eh |
| Virial Ratio | 2.00221151258695 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2592.06420933 | Eh |
| Final Single Point Energy | -2592.06420933 | |
| Nuclear Repulsion | 5063.44499656 | Eh |
Report data
This HTML file
