GENERAL INFO
| Title: | T3_ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479405 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C34H18N6O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.225879 |
| O2 | C16 | 1.225881 |
| C3 | C17 | 1.386256 |
| C3 | C7 | 1.383385 |
| C3 | H5 | 1.079092 |
| C4 | C8 | 1.383386 |
| C4 | C18 | 1.386255 |
| C4 | H6 | 1.079092 |
| C7 | H9 | 1.082505 |
| C7 | C11 | 1.378644 |
| C8 | H10 | 1.082505 |
| C8 | C12 | 1.378645 |
| C11 | H13 | 1.079503 |
| C11 | C19 | 1.385001 |
| C12 | H14 | 1.079503 |
| C12 | C20 | 1.385001 |
| C15 | O21 | 1.263873 |
| C15 | C19 | 1.525154 |
| C16 | O22 | 1.263874 |
| C16 | C20 | 1.525155 |
| C17 | C24 | 1.483000 |
| C17 | N23 | 1.330457 |
| C18 | C25 | 1.482997 |
| C18 | N26 | 1.330457 |
| C19 | N23 | 1.325216 |
| C20 | N26 | 1.325213 |
| O21 | Y67 | 2.350078 |
| O22 | Y67 | 2.350075 |
| N23 | Y67 | 2.638801 |
| C24 | C28 | 1.389715 |
| C24 | N27 | 1.323239 |
| C25 | N30 | 1.323239 |
| C25 | C29 | 1.389713 |
| N26 | Y67 | 2.638802 |
| N27 | C31 | 1.323397 |
| C28 | C32 | 1.379075 |
| C28 | H33 | 1.078971 |
| C29 | C34 | 1.379076 |
| C29 | H35 | 1.078971 |
| N30 | C36 | 1.323395 |
| C31 | C37 | 1.483145 |
| C31 | C38 | 1.389726 |
| C32 | C38 | 1.379082 |
| C32 | H39 | 1.081978 |
| C34 | C41 | 1.379082 |
| C34 | H40 | 1.081978 |
| C36 | C42 | 1.483149 |
| C36 | C41 | 1.389727 |
| C37 | C44 | 1.386411 |
| C37 | N43 | 1.330406 |
| C38 | H45 | 1.078946 |
| C41 | H46 | 1.078946 |
| C42 | C47 | 1.386412 |
| C42 | N48 | 1.330406 |
| N43 | Y67 | 2.640424 |
| N43 | C49 | 1.325090 |
| C44 | H51 | 1.079155 |
| C44 | C50 | 1.383426 |
| C47 | C52 | 1.383426 |
| C47 | H53 | 1.079154 |
| N48 | Y67 | 2.640401 |
| N48 | C54 | 1.325092 |
| C49 | C55 | 1.525040 |
| C49 | C56 | 1.385085 |
| C50 | H57 | 1.082367 |
| C50 | C56 | 1.378649 |
| C52 | C59 | 1.378649 |
| C52 | H58 | 1.082367 |
| C54 | C60 | 1.525040 |
| C54 | C59 | 1.385084 |
| C55 | O62 | 1.264066 |
| C55 | O61 | 1.225758 |
| C56 | H63 | 1.079493 |
| C59 | H64 | 1.079494 |
| C60 | O66 | 1.264069 |
| C60 | O65 | 1.225757 |
| O62 | Y67 | 2.345231 |
| O66 | Y67 | 2.345185 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2275.01113036 | Eh |
| Nuclear Repulsion | 6770.67421023 | Eh |
| Electronic Energy | -9045.68534059 | Eh |
| One Electron Energy | -16638.54745501 | Eh |
| Two Electron Energy | 7592.86211442 | Eh |
| Potential Energy | -4519.29569987 | Eh |
| Kinetic Energy | 2244.28456950 | Eh |
| Virial Ratio | 2.01369103 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00152 | 0.00157 | 0.00005 |
| y | 0.32236 | -0.32732 | -0.00496 |
| z | 0.00194 | -0.00201 | -0.00008 |
| μ [Debye] | 0.01262 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2275.01113036 | Eh |
| Dispersion correction | -0.11768182 | Eh |
| Final Single Point Energy | -2275.48802481 | Eh |
| Nuclear Repulsion | 6770.67421023 | Eh |
Report data
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