GENERAL INFO
| Title: | T3_ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479406 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C34H18N6O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.242193 |
| O2 | C16 | 1.242194 |
| C3 | C17 | 1.400704 |
| C3 | C7 | 1.394619 |
| C3 | H5 | 1.089057 |
| C4 | C8 | 1.394620 |
| C4 | C18 | 1.400705 |
| C4 | H6 | 1.089057 |
| C7 | H9 | 1.091991 |
| C7 | C11 | 1.391221 |
| C8 | H10 | 1.091991 |
| C8 | C12 | 1.391220 |
| C11 | H13 | 1.089525 |
| C11 | C19 | 1.398079 |
| C12 | H14 | 1.089525 |
| C12 | C20 | 1.398078 |
| C15 | O21 | 1.280903 |
| C15 | C19 | 1.530579 |
| C16 | O22 | 1.280904 |
| C16 | C20 | 1.530578 |
| C17 | C24 | 1.482866 |
| C17 | N23 | 1.345668 |
| C18 | C25 | 1.482866 |
| C18 | N26 | 1.345668 |
| C19 | N23 | 1.339131 |
| C20 | N26 | 1.339133 |
| O21 | Y67 | 2.362202 |
| O22 | Y67 | 2.362202 |
| N23 | Y67 | 2.627040 |
| C24 | C28 | 1.403591 |
| C24 | N27 | 1.339912 |
| C25 | N30 | 1.339912 |
| C25 | C29 | 1.403592 |
| N26 | Y67 | 2.627040 |
| N27 | C31 | 1.339884 |
| C28 | H33 | 1.089094 |
| C28 | C32 | 1.390791 |
| C29 | H35 | 1.089093 |
| C29 | C34 | 1.390791 |
| N30 | C36 | 1.339884 |
| C31 | C37 | 1.482741 |
| C31 | C38 | 1.403520 |
| C32 | H39 | 1.091189 |
| C32 | C38 | 1.390780 |
| C34 | H40 | 1.091189 |
| C34 | C41 | 1.390779 |
| C36 | C42 | 1.482740 |
| C36 | C41 | 1.403520 |
| C37 | C44 | 1.400707 |
| C37 | N43 | 1.345631 |
| C38 | H45 | 1.089038 |
| C41 | H46 | 1.089037 |
| C42 | C47 | 1.400708 |
| C42 | N48 | 1.345631 |
| N43 | Y67 | 2.627285 |
| N43 | C49 | 1.339150 |
| C44 | H51 | 1.089150 |
| C44 | C50 | 1.394574 |
| C47 | C52 | 1.394574 |
| C47 | H53 | 1.089150 |
| N48 | Y67 | 2.627285 |
| N48 | C54 | 1.339150 |
| C49 | C55 | 1.530635 |
| C49 | C56 | 1.398059 |
| C50 | H57 | 1.091843 |
| C50 | C56 | 1.391333 |
| C52 | C59 | 1.391334 |
| C52 | H58 | 1.091843 |
| C54 | C60 | 1.530635 |
| C54 | C59 | 1.398059 |
| C55 | O62 | 1.280770 |
| C55 | O61 | 1.242276 |
| C56 | H63 | 1.089524 |
| C59 | H64 | 1.089525 |
| C60 | O66 | 1.280770 |
| C60 | O65 | 1.242277 |
| O62 | Y67 | 2.363766 |
| O66 | Y67 | 2.363766 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2273.45731612 | Eh |
| Nuclear Repulsion | 6770.67421023 | Eh |
| Electronic Energy | -9044.13152635 | Eh |
| One Electron Energy | -16639.31932378 | Eh |
| Two Electron Energy | 7595.18779743 | Eh |
| Potential Energy | -4517.30006799 | Eh |
| Kinetic Energy | 2243.84275187 | Eh |
| Virial Ratio | 2.01319815 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00001 | -0.00001 | 0.00000 |
| y | -0.07564 | 0.07100 | -0.00464 |
| z | -0.00001 | 0.00001 | -0.00000 |
| μ [Debye] | 0.01179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2273.45731612 | Eh |
| Dispersion correction | -0.12838066 | Eh |
| Final Single Point Energy | -2273.97701988 | Eh |
| Nuclear Repulsion | 6770.67421023 | Eh |
Report data
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