GENERAL INFO
| Title: | T6_ligand_optimization_Singlet_State_CAMB3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479414 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C45H21N3O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Y28 | 2.517330 |
| N1 | C2 | 1.322269 |
| N1 | C6 | 1.321886 |
| C2 | C9 | 1.528276 |
| C2 | C3 | 1.381724 |
| C3 | C4 | 1.393840 |
| C3 | H7 | 1.079342 |
| C4 | C15 | 1.426166 |
| C4 | C5 | 1.391441 |
| C5 | H8 | 1.079418 |
| C5 | C6 | 1.381875 |
| C6 | C10 | 1.529588 |
| C9 | O11 | 1.232514 |
| C9 | O12 | 1.257253 |
| C10 | O13 | 1.234397 |
| C10 | O14 | 1.256923 |
| O12 | Y28 | 2.410547 |
| O14 | Y28 | 2.425721 |
| C15 | C16 | 1.202092 |
| C16 | C17 | 1.420148 |
| C17 | C22 | 1.397128 |
| C17 | C18 | 1.398084 |
| C18 | C19 | 1.381589 |
| C18 | H23 | 1.081163 |
| C19 | H25 | 1.082833 |
| C19 | C20 | 1.386219 |
| C20 | H24 | 1.082484 |
| C20 | C21 | 1.385923 |
| C21 | C22 | 1.381441 |
| C21 | H27 | 1.082763 |
| C22 | H26 | 1.081181 |
| Y28 | O66 | 2.409391 |
| Y28 | O42 | 2.414669 |
| Y28 | N29 | 2.507370 |
| Y28 | O68 | 2.413793 |
| Y28 | O39 | 2.424600 |
| Y28 | N56 | 2.499636 |
| N29 | C31 | 1.322594 |
| N29 | C30 | 1.322300 |
| C30 | C32 | 1.384668 |
| C30 | C37 | 1.532469 |
| C31 | C34 | 1.379131 |
| C31 | C38 | 1.528431 |
| C32 | H35 | 1.079593 |
| C32 | C33 | 1.394679 |
| C33 | C43 | 1.426159 |
| C33 | C34 | 1.392290 |
| C34 | H36 | 1.078992 |
| C37 | O39 | 1.257776 |
| C37 | O40 | 1.233648 |
| C38 | O41 | 1.233909 |
| C38 | O42 | 1.255847 |
| C43 | C44 | 1.202664 |
| C44 | C45 | 1.420622 |
| C45 | C46 | 1.397948 |
| C45 | C50 | 1.398093 |
| C46 | C47 | 1.382044 |
| C46 | H51 | 1.081384 |
| C47 | C48 | 1.386346 |
| C47 | H53 | 1.083100 |
| C48 | H52 | 1.082479 |
| C48 | C49 | 1.386269 |
| C49 | C50 | 1.381457 |
| C49 | H55 | 1.082940 |
| C50 | H54 | 1.080665 |
| N56 | C57 | 1.321532 |
| N56 | C61 | 1.322227 |
| C57 | C58 | 1.384549 |
| C57 | C64 | 1.532730 |
| C58 | H62 | 1.079316 |
| C58 | C59 | 1.391745 |
| C59 | C60 | 1.394977 |
| C59 | C70 | 1.427900 |
| C60 | C61 | 1.380544 |
| C60 | H63 | 1.079242 |
| C61 | C65 | 1.527802 |
| C64 | O66 | 1.256559 |
| C64 | O67 | 1.233412 |
| C65 | O68 | 1.256659 |
| C65 | O69 | 1.235567 |
| C70 | C71 | 1.203122 |
| C71 | C72 | 1.421474 |
| C72 | C77 | 1.398775 |
| C72 | C73 | 1.398239 |
| C73 | H78 | 1.080539 |
| C73 | C74 | 1.382547 |
| C74 | H80 | 1.082864 |
| C74 | C75 | 1.385967 |
| C75 | C76 | 1.386762 |
| C75 | H79 | 1.082472 |
| C76 | C77 | 1.381509 |
| C76 | H82 | 1.082696 |
| C77 | H81 | 1.081004 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2830.87821653 | Eh |
| Nuclear Repulsion | 6879.82230942 | Eh |
| Electronic Energy | -9710.70052595 | Eh |
| One Electron Energy | -17665.79861546 | Eh |
| Two Electron Energy | 7955.09808951 | Eh |
| Potential Energy | -5614.11218196 | Eh |
| Kinetic Energy | 2783.23396543 | Eh |
| Virial Ratio | 2.01711831 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2830.87821653 | Eh |
| Dispersion correction | -0.11127141 | Eh |
| Final Single Point Energy | -2832.90378742 | Eh |
| Nuclear Repulsion | 6879.82230942 | Eh |
Report data
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