GENERAL INFO
| Title: | T3_ligand_optimization_Singlet_State_WB97xD |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479407 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C34H18N6O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( wb97x-D3BJ ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.230547 |
| O2 | C16 | 1.230546 |
| C3 | C7 | 1.388988 |
| C3 | H5 | 1.081800 |
| C3 | C17 | 1.389197 |
| C4 | C18 | 1.389191 |
| C4 | C8 | 1.388996 |
| C4 | H6 | 1.081801 |
| C7 | H9 | 1.085154 |
| C7 | C11 | 1.384296 |
| C8 | H10 | 1.085154 |
| C8 | C12 | 1.384301 |
| C11 | H13 | 1.082109 |
| C11 | C19 | 1.388937 |
| C12 | H14 | 1.082109 |
| C12 | C20 | 1.388938 |
| C15 | O21 | 1.266183 |
| C15 | C19 | 1.531658 |
| C16 | O22 | 1.266190 |
| C16 | C20 | 1.531662 |
| C17 | N23 | 1.333253 |
| C17 | C24 | 1.489246 |
| C18 | N26 | 1.333244 |
| C18 | C25 | 1.489248 |
| C19 | N23 | 1.328590 |
| C20 | N26 | 1.328584 |
| O21 | Y67 | 2.360465 |
| O22 | Y67 | 2.360364 |
| N23 | Y67 | 2.610556 |
| C24 | C28 | 1.392626 |
| C24 | N27 | 1.327170 |
| C25 | C29 | 1.392621 |
| C25 | N30 | 1.327174 |
| N26 | Y67 | 2.610378 |
| N27 | C31 | 1.326981 |
| C28 | C32 | 1.384523 |
| C28 | H33 | 1.081817 |
| C29 | C34 | 1.384526 |
| C29 | H35 | 1.081818 |
| N30 | C36 | 1.326979 |
| C31 | C37 | 1.489628 |
| C31 | C38 | 1.393265 |
| C32 | H39 | 1.084769 |
| C32 | C38 | 1.384471 |
| C34 | H40 | 1.084769 |
| C34 | C41 | 1.384473 |
| C36 | C42 | 1.489629 |
| C36 | C41 | 1.393262 |
| C37 | C44 | 1.388440 |
| C37 | N43 | 1.334345 |
| C38 | H45 | 1.081773 |
| C41 | H46 | 1.081774 |
| C42 | C47 | 1.388439 |
| C42 | N48 | 1.334345 |
| N43 | Y67 | 2.596616 |
| N43 | C49 | 1.328158 |
| C44 | H51 | 1.081864 |
| C44 | C50 | 1.389324 |
| C47 | C52 | 1.389326 |
| C47 | H53 | 1.081865 |
| N48 | Y67 | 2.596591 |
| N48 | C54 | 1.328156 |
| C49 | C55 | 1.533038 |
| C49 | C56 | 1.390120 |
| C50 | H57 | 1.085052 |
| C50 | C56 | 1.383158 |
| C52 | C59 | 1.383159 |
| C52 | H58 | 1.085051 |
| C54 | C60 | 1.533027 |
| C54 | C59 | 1.390117 |
| C55 | O62 | 1.266974 |
| C55 | O61 | 1.230290 |
| C56 | H63 | 1.081988 |
| C59 | H64 | 1.081988 |
| C60 | O66 | 1.266973 |
| C60 | O65 | 1.230288 |
| O62 | Y67 | 2.364841 |
| O66 | Y67 | 2.364767 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2277.03240060 | Eh |
| Nuclear Repulsion | 6771.87724024 | Eh |
| Electronic Energy | -9048.90964084 | Eh |
| One Electron Energy | -16642.07095741 | Eh |
| Two Electron Energy | 7593.16131657 | Eh |
| Potential Energy | -4518.91474814 | Eh |
| Kinetic Energy | 2241.88234754 | Eh |
| Virial Ratio | 2.01567881 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00575 | -0.00567 | 0.00008 |
| y | 2.52437 | -2.19714 | 0.32722 |
| z | 0.00430 | -0.00443 | -0.00013 |
| μ [Debye] | 0.83174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2277.0324006 | Eh |
| Dispersion correction | -0.25328425 | Eh |
| Final Single Point Energy | -2277.28255204 | Eh |
| Nuclear Repulsion | 6771.87724024 | Eh |
Report data
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