GENERAL INFO
| Title: | T7_ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479419 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C42H21N3O15Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( WB97X-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.327062 |
| N1 | Y28 | 2.514101 |
| N1 | C2 | 1.324993 |
| C2 | C9 | 1.533574 |
| C2 | C3 | 1.390388 |
| C3 | H7 | 1.082698 |
| C3 | C4 | 1.388732 |
| C4 | C5 | 1.392642 |
| C4 | C15 | 1.497884 |
| C5 | C6 | 1.384980 |
| C5 | H8 | 1.083293 |
| C6 | C10 | 1.531985 |
| C9 | O11 | 1.235308 |
| C9 | O12 | 1.264478 |
| C10 | O13 | 1.263531 |
| C10 | O14 | 1.236193 |
| O12 | Y28 | 2.352475 |
| O13 | Y28 | 2.389790 |
| C15 | C16 | 1.503680 |
| C15 | O17 | 1.215861 |
| C16 | C18 | 1.394349 |
| C16 | C19 | 1.396775 |
| C18 | C20 | 1.392037 |
| C18 | H25 | 1.084587 |
| C19 | H26 | 1.084546 |
| C19 | C21 | 1.384813 |
| C20 | C22 | 1.387147 |
| C20 | H24 | 1.084247 |
| C21 | H27 | 1.086588 |
| C21 | C22 | 1.395945 |
| C22 | H23 | 1.086660 |
| Y28 | N29 | 2.543299 |
| Y28 | N56 | 2.510462 |
| Y28 | O40 | 2.466354 |
| Y28 | O68 | 2.369112 |
| Y28 | O42 | 2.466175 |
| Y28 | O66 | 2.403810 |
| N29 | C30 | 1.324659 |
| N29 | C31 | 1.327689 |
| C30 | C32 | 1.388354 |
| C30 | C37 | 1.532126 |
| C31 | C34 | 1.388082 |
| C31 | C38 | 1.533508 |
| C32 | H35 | 1.081616 |
| C32 | C33 | 1.393772 |
| C33 | C34 | 1.393782 |
| C33 | C43 | 1.491064 |
| C34 | H36 | 1.081392 |
| C37 | O40 | 1.255843 |
| C37 | O39 | 1.243997 |
| C38 | O41 | 1.242709 |
| C38 | O42 | 1.257618 |
| C43 | O44 | 1.216157 |
| C43 | C45 | 1.509776 |
| C45 | C50 | 1.393701 |
| C45 | C46 | 1.392168 |
| C46 | C47 | 1.390161 |
| C46 | H52 | 1.083303 |
| C47 | C48 | 1.388547 |
| C47 | H51 | 1.084617 |
| C48 | H54 | 1.085827 |
| C48 | C49 | 1.391455 |
| C49 | C50 | 1.386410 |
| C49 | H53 | 1.085739 |
| C50 | H55 | 1.084079 |
| N56 | C61 | 1.324735 |
| N56 | C57 | 1.327297 |
| C57 | C58 | 1.385310 |
| C57 | C64 | 1.533697 |
| C58 | H62 | 1.083286 |
| C58 | C59 | 1.392086 |
| C59 | C70 | 1.497369 |
| C59 | C60 | 1.388508 |
| C60 | C61 | 1.390182 |
| C60 | H63 | 1.082760 |
| C61 | C67 | 1.534007 |
| C64 | O65 | 1.236222 |
| C64 | O66 | 1.263493 |
| C67 | O68 | 1.263190 |
| C67 | O69 | 1.235784 |
| C70 | O71 | 1.215520 |
| C70 | C72 | 1.504540 |
| C72 | C73 | 1.394860 |
| C72 | C77 | 1.396606 |
| C73 | H78 | 1.084320 |
| C73 | C74 | 1.391532 |
| C74 | H80 | 1.084518 |
| C74 | C75 | 1.387343 |
| C75 | C76 | 1.395674 |
| C75 | H79 | 1.086605 |
| C76 | C77 | 1.384779 |
| C76 | H82 | 1.086572 |
| C77 | H81 | 1.084630 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2946.15626047 | Eh |
| Nuclear Repulsion | 8509.85328628 | Eh |
| Electronic Energy | -11456.00954675 | Eh |
| One Electron Energy | -21101.87566054 | Eh |
| Two Electron Energy | 9645.86611379 | Eh |
| Potential Energy | -5856.81322688 | Eh |
| Kinetic Energy | 2910.65696641 | Eh |
| Virial Ratio | 2.01219632 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.29498 | 45.81614 | -2.47884 |
| y | -66.43868 | 62.05562 | -4.38306 |
| z | 89.38948 | -84.23075 | 5.15873 |
| μ [Debye] | 18.32358 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2946.15626047 | Eh |
| Dispersion correction | -0.27685025 | Eh |
| Final Single Point Energy | -2946.69869577 | Eh |
| Nuclear Repulsion | 8509.85328628 | Eh |
Report data
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