GENERAL INFO
| Title: | T2_ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479398 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C48H28N4O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | N6 | 1.317615 |
| C1 | C2 | 1.385105 |
| C1 | C39 | 1.539978 |
| C2 | H7 | 1.080143 |
| C2 | C3 | 1.391158 |
| C3 | C4 | 1.397479 |
| C3 | C9 | 1.479212 |
| C4 | H8 | 1.080659 |
| C4 | C5 | 1.378666 |
| C5 | C20 | 1.486240 |
| C5 | N6 | 1.329704 |
| N6 | Y45 | 2.484833 |
| C9 | C10 | 1.391510 |
| C9 | C14 | 1.391613 |
| C10 | H15 | 1.081638 |
| C10 | C11 | 1.383216 |
| C11 | H16 | 1.081964 |
| C11 | C12 | 1.384627 |
| C12 | H17 | 1.082025 |
| C12 | C13 | 1.384884 |
| C13 | C14 | 1.383265 |
| C13 | H19 | 1.082163 |
| C14 | H18 | 1.081866 |
| C20 | C21 | 1.380341 |
| C20 | N25 | 1.328046 |
| C21 | C22 | 1.392806 |
| C21 | H26 | 1.081029 |
| C22 | C23 | 1.388899 |
| C22 | C28 | 1.479508 |
| C23 | C24 | 1.383825 |
| C23 | H27 | 1.079924 |
| C24 | C42 | 1.529461 |
| C24 | N25 | 1.315257 |
| N25 | Y45 | 2.631839 |
| C28 | C29 | 1.388853 |
| C28 | C33 | 1.391254 |
| C29 | C30 | 1.384837 |
| C29 | H35 | 1.082646 |
| C30 | H34 | 1.082319 |
| C30 | C31 | 1.384847 |
| C31 | H38 | 1.082330 |
| C31 | C32 | 1.385313 |
| C32 | H37 | 1.082157 |
| C32 | C33 | 1.383377 |
| C33 | H36 | 1.082434 |
| C39 | O40 | 1.216165 |
| C39 | O41 | 1.278171 |
| O41 | Y45 | 2.310311 |
| C42 | O43 | 1.221645 |
| C42 | O44 | 1.277542 |
| O44 | Y45 | 2.319442 |
| Y45 | O89 | 2.310670 |
| Y45 | N47 | 2.550507 |
| Y45 | N46 | 2.609418 |
| Y45 | O87 | 2.341710 |
| N46 | C49 | 1.326771 |
| N46 | C48 | 1.315839 |
| N47 | C53 | 1.332347 |
| N47 | C57 | 1.320037 |
| C48 | C50 | 1.381579 |
| C48 | C84 | 1.527173 |
| C49 | C53 | 1.487017 |
| C49 | C52 | 1.380362 |
| C50 | C51 | 1.388801 |
| C50 | H58 | 1.079872 |
| C51 | C62 | 1.476995 |
| C51 | C52 | 1.393565 |
| C52 | H59 | 1.081107 |
| C53 | C54 | 1.380058 |
| C54 | C55 | 1.396539 |
| C54 | H60 | 1.080672 |
| C55 | C73 | 1.478213 |
| C55 | C56 | 1.388238 |
| C56 | C57 | 1.383519 |
| C56 | H61 | 1.079903 |
| C57 | C85 | 1.534844 |
| C62 | C67 | 1.389150 |
| C62 | C63 | 1.391083 |
| C63 | H68 | 1.082427 |
| C63 | C64 | 1.383170 |
| C64 | H70 | 1.082038 |
| C64 | C65 | 1.385609 |
| C65 | H69 | 1.082141 |
| C65 | C66 | 1.384966 |
| C66 | C67 | 1.384207 |
| C66 | H71 | 1.082186 |
| C67 | H72 | 1.082570 |
| C73 | C74 | 1.391413 |
| C73 | C78 | 1.391319 |
| C74 | H79 | 1.081664 |
| C74 | C75 | 1.383115 |
| C75 | H81 | 1.082099 |
| C75 | C76 | 1.384507 |
| C76 | H80 | 1.081913 |
| C76 | C77 | 1.384853 |
| C77 | C78 | 1.382625 |
| C77 | H83 | 1.081910 |
| C78 | H82 | 1.081571 |
| C84 | O86 | 1.223341 |
| C84 | O87 | 1.273680 |
| C85 | O88 | 1.217083 |
| C85 | O89 | 1.273133 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2705.24905459 | Eh |
| Nuclear Repulsion | 8410.55241160 | Eh |
| Electronic Energy | -11115.80146619 | Eh |
| One Electron Energy | -20487.12068322 | Eh |
| Two Electron Energy | 9371.31921704 | Eh |
| Potential Energy | -5373.90728381 | Eh |
| Kinetic Energy | 2668.65822922 | Eh |
| Virial Ratio | 2.01371132 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 84.24896 | -80.98180 | 3.26716 |
| y | -25.00243 | 23.74722 | -1.25521 |
| z | 42.02090 | -40.66796 | 1.35294 |
| μ [Debye] | 9.53779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2705.24905459 | Eh |
| Dispersion correction | -0.13667288 | Eh |
| Final Single Point Energy | -2705.38137054 | Eh |
| Nuclear Repulsion | 8410.5524116 | Eh |
Report data
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