GENERAL INFO
| Title: | T1_ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479394 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C52H28N4O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C2 | 1.306039 |
| N1 | C6 | 1.339646 |
| N1 | Y42 | 2.548909 |
| C2 | C3 | 1.408088 |
| C2 | C7 | 1.541451 |
| C3 | C4 | 1.382334 |
| C3 | H87 | 1.083048 |
| C4 | C30 | 1.486190 |
| C4 | C5 | 1.426731 |
| C5 | C6 | 1.392279 |
| C5 | C10 | 1.444658 |
| C6 | C11 | 1.442306 |
| C7 | O8 | 1.280554 |
| C7 | O9 | 1.222678 |
| O8 | Y42 | 2.335878 |
| C10 | C13 | 1.358445 |
| C10 | H15 | 1.083198 |
| C11 | N16 | 1.342701 |
| C11 | C12 | 1.393399 |
| C12 | C13 | 1.445006 |
| C12 | C17 | 1.427299 |
| C13 | H14 | 1.083161 |
| N16 | C19 | 1.308909 |
| N16 | Y42 | 2.566122 |
| C17 | C18 | 1.381241 |
| C17 | C20 | 1.488143 |
| C18 | C19 | 1.408136 |
| C18 | H85 | 1.082969 |
| C19 | C82 | 1.540854 |
| C20 | C21 | 1.395577 |
| C20 | C25 | 1.393838 |
| C21 | H26 | 1.084270 |
| C21 | C22 | 1.387961 |
| C22 | C23 | 1.389635 |
| C22 | H27 | 1.084949 |
| C23 | H28 | 1.084874 |
| C23 | C24 | 1.389128 |
| C24 | C25 | 1.389040 |
| C24 | H29 | 1.084704 |
| C25 | H41 | 1.084645 |
| C30 | C32 | 1.393659 |
| C30 | C31 | 1.395217 |
| C31 | H40 | 1.084790 |
| C31 | C34 | 1.387776 |
| C32 | H36 | 1.084628 |
| C32 | C33 | 1.389108 |
| C33 | C35 | 1.389130 |
| C33 | H38 | 1.084769 |
| C34 | C35 | 1.390004 |
| C34 | H39 | 1.084864 |
| C35 | H37 | 1.084823 |
| Y42 | N43 | 2.501757 |
| Y42 | O84 | 2.343797 |
| Y42 | O57 | 2.370034 |
| Y42 | O58 | 2.352111 |
| Y42 | N49 | 2.551382 |
| N43 | C44 | 1.305367 |
| N43 | C88 | 1.338787 |
| C44 | C45 | 1.408814 |
| C44 | C54 | 1.542801 |
| C45 | H86 | 1.083008 |
| C45 | C46 | 1.383283 |
| C46 | C47 | 1.429278 |
| C46 | C60 | 1.484625 |
| C47 | C90 | 1.445124 |
| C47 | C88 | 1.388868 |
| C48 | C91 | 1.444891 |
| C48 | C50 | 1.427759 |
| C48 | C89 | 1.390315 |
| N49 | C89 | 1.336895 |
| N49 | C52 | 1.304413 |
| C50 | C51 | 1.382312 |
| C50 | C71 | 1.485498 |
| C51 | C52 | 1.407369 |
| C51 | H53 | 1.082931 |
| C52 | C55 | 1.536954 |
| C54 | O57 | 1.280601 |
| C54 | O56 | 1.221991 |
| C55 | O58 | 1.279738 |
| C55 | O59 | 1.222484 |
| C60 | C61 | 1.393698 |
| C60 | C65 | 1.395369 |
| C61 | H66 | 1.084532 |
| C61 | C62 | 1.388592 |
| C62 | H68 | 1.084731 |
| C62 | C63 | 1.389173 |
| C63 | H67 | 1.084721 |
| C63 | C64 | 1.389780 |
| C64 | H70 | 1.084850 |
| C64 | C65 | 1.387563 |
| C65 | H69 | 1.084672 |
| C71 | C73 | 1.393978 |
| C71 | C72 | 1.394515 |
| C72 | H78 | 1.084751 |
| C72 | C74 | 1.388215 |
| C73 | H77 | 1.084647 |
| C73 | C76 | 1.388443 |
| C74 | H79 | 1.084777 |
| C74 | C75 | 1.389914 |
| C75 | C76 | 1.389181 |
| C75 | H81 | 1.084741 |
| C76 | H80 | 1.084823 |
| C82 | O83 | 1.221834 |
| C82 | O84 | 1.277709 |
| C88 | C89 | 1.435270 |
| C90 | C91 | 1.361773 |
| C90 | H92 | 1.083405 |
| C91 | H93 | 1.083549 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2859.34295549 | Eh |
| Nuclear Repulsion | 8761.09830617 | Eh |
| Electronic Energy | -11620.44126166 | Eh |
| One Electron Energy | -21389.77604021 | Eh |
| Two Electron Energy | 9769.33477855 | Eh |
| Potential Energy | -5679.20968804 | Eh |
| Kinetic Energy | 2819.86673254 | Eh |
| Virial Ratio | 2.01399932 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.41335 | 12.93783 | -0.47551 |
| y | -5.46944 | 5.68013 | 0.21070 |
| z | -35.88234 | 34.64831 | -1.23403 |
| μ [Debye] | 3.40386 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2859.34295549 | Eh |
| Dispersion correction | -0.32166557 | Eh |
| Final Single Point Energy | -2860.21584638 | Eh |
| Nuclear Repulsion | 8761.09830617 | Eh |
Report data
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