GENERAL INFO
| Title: | T7_ligand_optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479417 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C42H21N3O15Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -3 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | C6 | 1.329181 |
| N1 | Y28 | 2.522482 |
| N1 | C2 | 1.327780 |
| C2 | C9 | 1.531133 |
| C2 | C3 | 1.391722 |
| C3 | H7 | 1.080650 |
| C3 | C4 | 1.391960 |
| C4 | C5 | 1.394839 |
| C4 | C15 | 1.492281 |
| C5 | C6 | 1.386186 |
| C5 | H8 | 1.081106 |
| C6 | C10 | 1.529270 |
| C9 | O11 | 1.236972 |
| C9 | O12 | 1.267400 |
| C10 | O13 | 1.266300 |
| C10 | O14 | 1.237831 |
| O12 | Y28 | 2.369671 |
| O13 | Y28 | 2.402781 |
| C15 | C16 | 1.499530 |
| C15 | O17 | 1.220218 |
| C16 | C18 | 1.398087 |
| C16 | C19 | 1.398764 |
| C18 | C20 | 1.391010 |
| C18 | H25 | 1.081924 |
| C19 | C21 | 1.385742 |
| C19 | H26 | 1.082676 |
| C20 | H24 | 1.082404 |
| C20 | C22 | 1.388995 |
| C21 | H27 | 1.084770 |
| C21 | C22 | 1.396442 |
| C22 | H23 | 1.084689 |
| Y28 | N29 | 2.574875 |
| Y28 | N56 | 2.526818 |
| Y28 | O40 | 2.495403 |
| Y28 | O68 | 2.376419 |
| Y28 | O42 | 2.491621 |
| Y28 | O66 | 2.412764 |
| N29 | C30 | 1.327828 |
| N29 | C31 | 1.331772 |
| C30 | C32 | 1.389024 |
| C30 | C37 | 1.528608 |
| C31 | C34 | 1.388845 |
| C31 | C38 | 1.530662 |
| C32 | H35 | 1.079308 |
| C32 | C33 | 1.397014 |
| C33 | C43 | 1.484020 |
| C33 | C34 | 1.397324 |
| C34 | H36 | 1.079463 |
| C37 | O40 | 1.256996 |
| C37 | O39 | 1.246645 |
| C38 | O41 | 1.244949 |
| C38 | O42 | 1.259124 |
| C43 | C45 | 1.507127 |
| C43 | O44 | 1.221115 |
| C45 | C50 | 1.396309 |
| C45 | C46 | 1.395263 |
| C46 | C47 | 1.390416 |
| C46 | H52 | 1.080797 |
| C47 | C48 | 1.389651 |
| C47 | H51 | 1.082790 |
| C48 | H54 | 1.083883 |
| C48 | C49 | 1.392601 |
| C49 | C50 | 1.386807 |
| C49 | H53 | 1.083952 |
| C50 | H55 | 1.082047 |
| N56 | C61 | 1.327874 |
| N56 | C57 | 1.329135 |
| C57 | C58 | 1.387016 |
| C57 | C64 | 1.530710 |
| C58 | H62 | 1.081162 |
| C58 | C59 | 1.394591 |
| C59 | C70 | 1.492732 |
| C59 | C60 | 1.391780 |
| C60 | C61 | 1.391405 |
| C60 | H63 | 1.080750 |
| C61 | C67 | 1.530885 |
| C64 | O65 | 1.237788 |
| C64 | O66 | 1.266415 |
| C67 | O68 | 1.266609 |
| C67 | O69 | 1.237103 |
| C70 | O71 | 1.219956 |
| C70 | C72 | 1.499501 |
| C72 | C73 | 1.398018 |
| C72 | C77 | 1.398938 |
| C73 | C74 | 1.390880 |
| C73 | H78 | 1.081722 |
| C74 | C75 | 1.388982 |
| C74 | H80 | 1.082451 |
| C75 | H79 | 1.084685 |
| C75 | C76 | 1.396493 |
| C76 | H82 | 1.084780 |
| C76 | C77 | 1.385479 |
| C77 | H81 | 1.082708 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2943.85478299 | Eh |
| Nuclear Repulsion | 8509.85328628 | Eh |
| Electronic Energy | -11453.70806927 | Eh |
| One Electron Energy | -21103.30688224 | Eh |
| Two Electron Energy | 9649.59881297 | Eh |
| Potential Energy | -5851.97450971 | Eh |
| Kinetic Energy | 2908.11972673 | Eh |
| Virial Ratio | 2.01228803 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -3 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -48.21797 | 45.74583 | -2.47215 |
| y | -69.82181 | 65.40771 | -4.41410 |
| z | 91.39209 | -86.28633 | 5.10576 |
| μ [Debye] | 18.26995 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2943.85478299 | Eh |
| Dispersion correction | -0.2408882 | Eh |
| Final Single Point Energy | -2944.34315788 | Eh |
| Nuclear Repulsion | 8509.85328628 | Eh |
Report data
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