GENERAL INFO
| Title: | /No_solvation/Ni(pc)-CO2__assembly Ni(pc)-CO2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/332037 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Nesterova, Oksana |
| Formula: | C33H16N8NiO2 |
| Calculation type: | Single point |
| Method: | DFT ( wB97M-V ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ni1 | N5 | 1.900310 |
| Ni1 | N32 | 1.899483 |
| Ni1 | N4 | 1.902143 |
| Ni1 | N33 | 1.900346 |
| N2 | C12 | 1.308551 |
| N2 | C9 | 1.308679 |
| N3 | C27 | 1.308904 |
| N3 | C20 | 1.308676 |
| N4 | C40 | 1.367158 |
| N4 | C20 | 1.367066 |
| N5 | C27 | 1.366165 |
| N5 | C9 | 1.365799 |
| C6 | H7 | 1.083842 |
| C6 | C18 | 1.383706 |
| C6 | C13 | 1.400725 |
| C8 | C10 | 1.390505 |
| C8 | C27 | 1.444549 |
| C8 | C18 | 1.386991 |
| C9 | C10 | 1.444668 |
| C10 | C23 | 1.387099 |
| C11 | C16 | 1.386773 |
| C11 | C12 | 1.444938 |
| C11 | C15 | 1.390322 |
| C12 | N32 | 1.365623 |
| C13 | H14 | 1.083842 |
| C13 | C23 | 1.383667 |
| C15 | C21 | 1.386917 |
| C15 | C48 | 1.444965 |
| C16 | H17 | 1.082865 |
| C16 | C25 | 1.383849 |
| C18 | H19 | 1.082880 |
| C20 | C43 | 1.443611 |
| C21 | C28 | 1.383800 |
| C21 | H22 | 1.082877 |
| C23 | H24 | 1.082880 |
| C25 | C28 | 1.400550 |
| C25 | H26 | 1.083843 |
| C28 | H29 | 1.083842 |
| N30 | C40 | 1.308668 |
| N30 | C37 | 1.308898 |
| N31 | C48 | 1.308558 |
| N31 | C55 | 1.308654 |
| N32 | C48 | 1.365521 |
| N33 | C37 | 1.366054 |
| N33 | C55 | 1.365875 |
| C34 | C46 | 1.383716 |
| C34 | C41 | 1.400721 |
| C34 | H35 | 1.083840 |
| C36 | C46 | 1.386942 |
| C36 | C55 | 1.444638 |
| C36 | C38 | 1.390492 |
| C37 | C38 | 1.444589 |
| C38 | C51 | 1.387137 |
| C39 | C43 | 1.390333 |
| C39 | C44 | 1.386934 |
| C39 | C40 | 1.443586 |
| C41 | H42 | 1.083842 |
| C41 | C51 | 1.383661 |
| C43 | C49 | 1.387080 |
| C44 | H45 | 1.082829 |
| C44 | C53 | 1.383424 |
| C46 | H47 | 1.082862 |
| C49 | C56 | 1.383376 |
| C49 | H50 | 1.082844 |
| C51 | H52 | 1.082891 |
| C53 | C56 | 1.400852 |
| C53 | H54 | 1.083837 |
| C56 | H57 | 1.083840 |
| C58 | O59 | 1.156312 |
| C58 | O60 | 1.157214 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -3364.22231346170065 | Eh |
| Nuclear Repulsion | 5777.58356541637477 | Eh |
| Electronic Energy | -9142.96338832594665 | Eh |
| One Electron Energy | -16121.57842562752012 | Eh |
| Two Electron Energy | 6978.61503730157347 | Eh |
| Potential Energy | -6721.70805366194872 | Eh |
| Kinetic Energy | 3357.48574020024853 | Eh |
| Virial Ratio | 2.00200643391595 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3364.22231346 | Eh |
| Final Single Point Energy | -3364.22231346 | |
| Nuclear Repulsion | 5777.58356542 | Eh |
Report data
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