GENERAL INFO
| Title: | T7_ligand_optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479416 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C42H21N3O15Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.339569 |
| N1 | Y28 | 2.501820 |
| N1 | C2 | 1.335474 |
| C2 | C9 | 1.535124 |
| C2 | C3 | 1.395361 |
| C3 | H7 | 1.090341 |
| C3 | C4 | 1.405519 |
| C4 | C5 | 1.405023 |
| C4 | C15 | 1.484328 |
| C5 | C6 | 1.394677 |
| C5 | H8 | 1.089585 |
| C6 | C10 | 1.535031 |
| C9 | O11 | 1.249856 |
| C9 | O12 | 1.273609 |
| C10 | O14 | 1.248185 |
| C10 | O13 | 1.276279 |
| O12 | Y28 | 2.402961 |
| O13 | Y28 | 2.421161 |
| C15 | C16 | 1.509629 |
| C15 | O17 | 1.233974 |
| C16 | C19 | 1.403482 |
| C16 | C18 | 1.403212 |
| C18 | C20 | 1.396440 |
| C18 | H25 | 1.090337 |
| C19 | H26 | 1.091570 |
| C19 | C21 | 1.392622 |
| C20 | C22 | 1.396340 |
| C20 | H24 | 1.091511 |
| C21 | C22 | 1.399743 |
| C21 | H27 | 1.092988 |
| C22 | H23 | 1.092716 |
| Y28 | O40 | 2.520326 |
| Y28 | N56 | 2.512912 |
| Y28 | O68 | 2.416600 |
| Y28 | O42 | 2.420396 |
| Y28 | N29 | 2.539578 |
| Y28 | O66 | 2.417254 |
| N29 | C30 | 1.337388 |
| N29 | C31 | 1.340742 |
| C30 | C37 | 1.530840 |
| C30 | C32 | 1.395342 |
| C31 | C34 | 1.395232 |
| C31 | C38 | 1.534916 |
| C32 | C33 | 1.405068 |
| C32 | H35 | 1.090055 |
| C33 | C34 | 1.403694 |
| C33 | C43 | 1.484626 |
| C34 | H36 | 1.089527 |
| C37 | O39 | 1.256600 |
| C37 | O40 | 1.268960 |
| C38 | O42 | 1.274546 |
| C38 | O41 | 1.248745 |
| C43 | O44 | 1.233545 |
| C43 | C45 | 1.509677 |
| C45 | C46 | 1.403263 |
| C45 | C50 | 1.403263 |
| C46 | C47 | 1.396403 |
| C46 | H52 | 1.090365 |
| C47 | H51 | 1.091515 |
| C47 | C48 | 1.396376 |
| C48 | H54 | 1.092685 |
| C48 | C49 | 1.399642 |
| C49 | C50 | 1.392609 |
| C49 | H53 | 1.092913 |
| C50 | H55 | 1.091531 |
| N56 | C61 | 1.337283 |
| N56 | C57 | 1.337579 |
| C57 | C58 | 1.394413 |
| C57 | C64 | 1.533636 |
| C58 | H62 | 1.090704 |
| C58 | C59 | 1.402042 |
| C59 | C60 | 1.399790 |
| C59 | C70 | 1.493807 |
| C60 | C61 | 1.397891 |
| C60 | H63 | 1.090190 |
| C61 | C67 | 1.532783 |
| C64 | O65 | 1.248037 |
| C64 | O66 | 1.276658 |
| C67 | O68 | 1.277520 |
| C67 | O69 | 1.247580 |
| C70 | C72 | 1.502987 |
| C70 | O71 | 1.232250 |
| C72 | C77 | 1.405364 |
| C72 | C73 | 1.405676 |
| C73 | H78 | 1.092458 |
| C73 | C74 | 1.396664 |
| C74 | H80 | 1.092318 |
| C74 | C75 | 1.395998 |
| C75 | C76 | 1.402733 |
| C75 | H79 | 1.093485 |
| C76 | C77 | 1.391859 |
| C76 | H82 | 1.093717 |
| C77 | H81 | 1.092169 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2942.15081592 | Eh |
| Nuclear Repulsion | 8509.85328628 | Eh |
| Electronic Energy | -11452.00410220 | Eh |
| One Electron Energy | -21101.89033899 | Eh |
| Two Electron Energy | 9649.88623679 | Eh |
| Potential Energy | -5849.65431972 | Eh |
| Kinetic Energy | 2907.50350380 | Eh |
| Virial Ratio | 2.01191652 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.84449 | 3.50503 | -0.33945 |
| y | -56.76901 | 54.25297 | -2.51604 |
| z | 44.98231 | -42.28322 | 2.69909 |
| μ [Debye] | 9.41865 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2942.15081592 | Eh |
| Dispersion correction | -0.13725826 | Eh |
| Final Single Point Energy | -2942.52372781 | Eh |
| Nuclear Repulsion | 8509.85328628 | Eh |
Report data
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