GENERAL INFO
| Title: | T2_ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479399 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C48H28N4O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N6 | 1.320538 |
| C1 | C2 | 1.389375 |
| C1 | C39 | 1.539899 |
| C2 | H7 | 1.082341 |
| C2 | C3 | 1.392264 |
| C3 | C9 | 1.485460 |
| C3 | C4 | 1.400839 |
| C4 | H8 | 1.083393 |
| C4 | C5 | 1.383376 |
| C5 | C20 | 1.497922 |
| C5 | N6 | 1.333726 |
| N6 | Y45 | 2.536576 |
| C9 | C10 | 1.394700 |
| C9 | C14 | 1.395117 |
| C10 | C11 | 1.388080 |
| C10 | H15 | 1.084402 |
| C11 | H16 | 1.084681 |
| C11 | C12 | 1.389645 |
| C12 | H17 | 1.084771 |
| C12 | C13 | 1.389345 |
| C13 | H19 | 1.084895 |
| C13 | C14 | 1.388133 |
| C14 | H18 | 1.084807 |
| C20 | N25 | 1.329481 |
| C20 | C21 | 1.385110 |
| C21 | H26 | 1.083605 |
| C21 | C22 | 1.401722 |
| C22 | C23 | 1.393595 |
| C22 | C28 | 1.485063 |
| C23 | H27 | 1.082293 |
| C23 | C24 | 1.386228 |
| C24 | N25 | 1.319670 |
| C24 | C42 | 1.538018 |
| N25 | Y45 | 2.536358 |
| C28 | C33 | 1.395355 |
| C28 | C29 | 1.394250 |
| C29 | H35 | 1.084944 |
| C29 | C30 | 1.388334 |
| C30 | C31 | 1.389387 |
| C30 | H34 | 1.084929 |
| C31 | H38 | 1.084862 |
| C31 | C32 | 1.389693 |
| C32 | H37 | 1.084725 |
| C32 | C33 | 1.387904 |
| C33 | H36 | 1.084732 |
| C39 | O40 | 1.222821 |
| C39 | O41 | 1.279400 |
| O41 | Y45 | 2.328915 |
| C42 | O44 | 1.279144 |
| C42 | O43 | 1.222821 |
| O44 | Y45 | 2.336891 |
| Y45 | O87 | 2.332099 |
| Y45 | N46 | 2.532920 |
| Y45 | N47 | 2.528060 |
| Y45 | O89 | 2.323366 |
| N46 | C48 | 1.320045 |
| N46 | C49 | 1.332840 |
| N47 | C53 | 1.329996 |
| N47 | C57 | 1.319631 |
| C48 | C50 | 1.388780 |
| C48 | C84 | 1.540317 |
| C49 | C53 | 1.498610 |
| C49 | C52 | 1.383346 |
| C50 | C51 | 1.392919 |
| C50 | H58 | 1.082339 |
| C51 | C52 | 1.400962 |
| C51 | C62 | 1.485149 |
| C52 | H59 | 1.083363 |
| C53 | C54 | 1.385284 |
| C54 | H60 | 1.083460 |
| C54 | C55 | 1.401705 |
| C55 | C56 | 1.393417 |
| C55 | C73 | 1.485115 |
| C56 | C57 | 1.386280 |
| C56 | H61 | 1.082228 |
| C57 | C85 | 1.537916 |
| C62 | C63 | 1.394524 |
| C62 | C67 | 1.395042 |
| C63 | C64 | 1.388034 |
| C63 | H68 | 1.084492 |
| C64 | H70 | 1.084670 |
| C64 | C65 | 1.389593 |
| C65 | H69 | 1.084779 |
| C65 | C66 | 1.389333 |
| C66 | H71 | 1.084940 |
| C66 | C67 | 1.387973 |
| C67 | H72 | 1.084802 |
| C73 | C74 | 1.394332 |
| C73 | C78 | 1.395326 |
| C74 | H79 | 1.084765 |
| C74 | C75 | 1.388383 |
| C75 | H81 | 1.084873 |
| C75 | C76 | 1.389216 |
| C76 | C77 | 1.389574 |
| C76 | H80 | 1.084805 |
| C77 | C78 | 1.387657 |
| C77 | H83 | 1.084753 |
| C78 | H82 | 1.084490 |
| C84 | O87 | 1.279780 |
| C84 | O86 | 1.222775 |
| C85 | O88 | 1.222321 |
| C85 | O89 | 1.279231 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2707.16337342 | Eh |
| Nuclear Repulsion | 8262.60961600 | Eh |
| Electronic Energy | -10969.77298942 | Eh |
| One Electron Energy | -20190.59177911 | Eh |
| Two Electron Energy | 9220.81878969 | Eh |
| Potential Energy | -5377.93692831 | Eh |
| Kinetic Energy | 2670.77355489 | Eh |
| Virial Ratio | 2.01362520 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.74157 | -2.66267 | 0.07890 |
| y | -1.33648 | 1.30845 | -0.02803 |
| z | -1.83816 | 1.71456 | -0.12360 |
| μ [Debye] | 0.37948 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2707.16337342 | Eh |
| Dispersion correction | -0.29672937 | Eh |
| Final Single Point Energy | -2707.65825633 | Eh |
| Nuclear Repulsion | 8262.609616 | Eh |
Report data
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