GENERAL INFO
| Title: | T1_ligand_optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479393 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C52H28N4O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Y42 | 2.516958 |
| N1 | C2 | 1.302503 |
| N1 | C6 | 1.332352 |
| C2 | C3 | 1.401646 |
| C2 | C7 | 1.534843 |
| C3 | H87 | 1.080504 |
| C3 | C4 | 1.380198 |
| C4 | C5 | 1.424604 |
| C4 | C30 | 1.478432 |
| C5 | C6 | 1.388035 |
| C5 | C10 | 1.437206 |
| C6 | C11 | 1.430420 |
| C7 | O8 | 1.276376 |
| C7 | O9 | 1.218621 |
| O8 | Y42 | 2.372109 |
| C10 | H15 | 1.080524 |
| C10 | C13 | 1.358336 |
| C11 | N16 | 1.331121 |
| C11 | C12 | 1.390038 |
| C12 | C17 | 1.422912 |
| C12 | C13 | 1.437469 |
| C13 | H14 | 1.080368 |
| N16 | C19 | 1.302122 |
| N16 | Y42 | 2.558033 |
| C17 | C18 | 1.379868 |
| C17 | C20 | 1.480059 |
| C18 | C19 | 1.399728 |
| C18 | H85 | 1.080330 |
| C19 | C82 | 1.530364 |
| C20 | C21 | 1.391276 |
| C20 | C25 | 1.390703 |
| C21 | C22 | 1.383234 |
| C21 | H26 | 1.081528 |
| C22 | H27 | 1.082109 |
| C22 | C23 | 1.384891 |
| C23 | H28 | 1.081943 |
| C23 | C24 | 1.384657 |
| C24 | H29 | 1.081932 |
| C24 | C25 | 1.383556 |
| C25 | H41 | 1.081898 |
| C30 | C32 | 1.390419 |
| C30 | C31 | 1.391840 |
| C31 | H40 | 1.081838 |
| C31 | C34 | 1.382884 |
| C32 | H36 | 1.081783 |
| C32 | C33 | 1.383728 |
| C33 | C35 | 1.384558 |
| C33 | H38 | 1.081985 |
| C34 | H39 | 1.082077 |
| C34 | C35 | 1.385034 |
| C35 | H37 | 1.081930 |
| Y42 | O58 | 2.345486 |
| Y42 | N49 | 2.570117 |
| Y42 | O84 | 2.342975 |
| Y42 | O57 | 2.348062 |
| Y42 | N43 | 2.560095 |
| N43 | C44 | 1.302509 |
| N43 | C88 | 1.334739 |
| C44 | C54 | 1.534207 |
| C44 | C45 | 1.402453 |
| C45 | C46 | 1.378390 |
| C45 | H86 | 1.080473 |
| C46 | C60 | 1.479329 |
| C46 | C47 | 1.423537 |
| C47 | C90 | 1.435307 |
| C47 | C88 | 1.391168 |
| C48 | C50 | 1.424097 |
| C48 | C89 | 1.391623 |
| C48 | C91 | 1.435204 |
| N49 | C89 | 1.337017 |
| N49 | C52 | 1.304148 |
| C50 | C71 | 1.480105 |
| C50 | C51 | 1.376801 |
| C51 | C52 | 1.402668 |
| C51 | H53 | 1.080557 |
| C52 | C55 | 1.532700 |
| C54 | O57 | 1.276469 |
| C54 | O56 | 1.219420 |
| C55 | O59 | 1.218610 |
| C55 | O58 | 1.274511 |
| C60 | C61 | 1.390381 |
| C60 | C65 | 1.391729 |
| C61 | H66 | 1.081816 |
| C61 | C62 | 1.384104 |
| C62 | C63 | 1.384498 |
| C62 | H68 | 1.082001 |
| C63 | H67 | 1.081980 |
| C63 | C64 | 1.385226 |
| C64 | C65 | 1.382922 |
| C64 | H70 | 1.082095 |
| C65 | H69 | 1.081924 |
| C71 | C73 | 1.390667 |
| C71 | C72 | 1.390875 |
| C72 | H78 | 1.081965 |
| C72 | C74 | 1.383369 |
| C73 | H77 | 1.081874 |
| C73 | C76 | 1.383801 |
| C74 | H79 | 1.082025 |
| C74 | C75 | 1.385081 |
| C75 | C76 | 1.384345 |
| C75 | H81 | 1.082020 |
| C76 | H80 | 1.082082 |
| C82 | O84 | 1.276325 |
| C82 | O83 | 1.218495 |
| C88 | C89 | 1.434018 |
| C90 | C91 | 1.356279 |
| C90 | H92 | 1.080418 |
| C91 | H93 | 1.080521 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2857.10303517 | Eh |
| Nuclear Repulsion | 8761.09830617 | Eh |
| Electronic Energy | -11618.20134134 | Eh |
| One Electron Energy | -21391.23840787 | Eh |
| Two Electron Energy | 9773.03706653 | Eh |
| Potential Energy | -5674.19139635 | Eh |
| Kinetic Energy | 2817.08836118 | Eh |
| Virial Ratio | 2.01420427 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.62941 | -8.29368 | 0.33573 |
| y | 2.06128 | -2.24802 | -0.18673 |
| z | 22.26365 | -21.47378 | 0.78987 |
| μ [Debye] | 2.23257 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2857.10303517 | Eh |
| Dispersion correction | -0.14458969 | Eh |
| Final Single Point Energy | -2857.79986222 | Eh |
| Nuclear Repulsion | 8761.09830617 | Eh |
Report data
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