GENERAL INFO
| Title: | T12_ligand_optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479437 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C40H32N8O12Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Y1 | O93 | 2.379799 |
| Y1 | O83 | 2.389741 |
| Y1 | O82 | 2.380239 |
| Y1 | O92 | 2.330043 |
| Y1 | O87 | 2.343067 |
| Y1 | O86 | 2.364137 |
| Y1 | O88 | 2.364181 |
| Y1 | O89 | 2.361863 |
| C2 | O82 | 1.256751 |
| C2 | C3 | 1.412097 |
| C2 | N74 | 1.397609 |
| C3 | H46 | 1.080812 |
| C3 | C4 | 1.376599 |
| C4 | C5 | 1.393693 |
| C4 | H47 | 1.083024 |
| C5 | C6 | 1.380971 |
| C5 | H48 | 1.078270 |
| C6 | N74 | 1.360400 |
| C6 | C7 | 1.509720 |
| C7 | O84 | 1.228710 |
| C7 | N75 | 1.345817 |
| C8 | H67 | 1.094598 |
| C8 | H66 | 1.090404 |
| C8 | C9 | 1.509174 |
| C8 | N75 | 1.451375 |
| C9 | C10 | 1.394495 |
| C9 | C14 | 1.400888 |
| C10 | H49 | 1.081975 |
| C10 | C11 | 1.387461 |
| C11 | H50 | 1.081937 |
| C11 | C12 | 1.389561 |
| C12 | C13 | 1.387330 |
| C12 | H51 | 1.082906 |
| C13 | H52 | 1.083795 |
| C13 | C14 | 1.394872 |
| C14 | C15 | 1.514156 |
| C15 | H69 | 1.088971 |
| C15 | N76 | 1.453425 |
| C15 | H68 | 1.088823 |
| C16 | C17 | 1.513519 |
| C16 | O85 | 1.227524 |
| C16 | N76 | 1.346178 |
| C17 | N77 | 1.363258 |
| C17 | C18 | 1.380361 |
| C18 | H53 | 1.078415 |
| C18 | C19 | 1.394351 |
| C19 | C20 | 1.375298 |
| C19 | H54 | 1.083126 |
| C20 | C21 | 1.412569 |
| C20 | H55 | 1.080740 |
| C21 | O87 | 1.254408 |
| C21 | N77 | 1.396874 |
| C22 | O88 | 1.254901 |
| C22 | N78 | 1.396676 |
| C22 | C23 | 1.412581 |
| C23 | C24 | 1.375834 |
| C23 | H56 | 1.080801 |
| C24 | C25 | 1.394261 |
| C24 | H57 | 1.082972 |
| C25 | C26 | 1.380439 |
| C25 | H58 | 1.078312 |
| C26 | N78 | 1.360333 |
| C26 | C27 | 1.508987 |
| C27 | N79 | 1.345292 |
| C27 | O90 | 1.228478 |
| C28 | N79 | 1.451251 |
| C28 | H70 | 1.094623 |
| C28 | H71 | 1.091040 |
| C28 | C29 | 1.508609 |
| C29 | C30 | 1.394482 |
| C29 | C34 | 1.401472 |
| C30 | C31 | 1.386832 |
| C30 | H59 | 1.082080 |
| C31 | C32 | 1.389652 |
| C31 | H60 | 1.081854 |
| C32 | C33 | 1.387076 |
| C32 | H61 | 1.082792 |
| C33 | H62 | 1.083733 |
| C33 | C34 | 1.395107 |
| C34 | C35 | 1.516003 |
| C35 | N80 | 1.452704 |
| C35 | H72 | 1.089366 |
| C35 | H73 | 1.089068 |
| C36 | C37 | 1.516949 |
| C36 | O91 | 1.227740 |
| C36 | N80 | 1.346269 |
| C37 | N81 | 1.363015 |
| C37 | C38 | 1.380361 |
| C38 | H63 | 1.078364 |
| C38 | C39 | 1.394943 |
| C39 | C40 | 1.375845 |
| C39 | H64 | 1.083161 |
| C40 | C41 | 1.413794 |
| C40 | H65 | 1.080726 |
| C41 | N81 | 1.399451 |
| C41 | O93 | 1.254581 |
| H42 | N75 | 1.020934 |
| H43 | N76 | 1.022037 |
| H44 | N79 | 1.020625 |
| H45 | N80 | 1.022056 |
| N74 | O83 | 1.325097 |
| N77 | O86 | 1.331038 |
| N78 | O89 | 1.326860 |
| N81 | O92 | 1.328804 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2921.95639156 | Eh |
| Nuclear Repulsion | 9973.35510892 | Eh |
| Electronic Energy | -12895.31150048 | Eh |
| One Electron Energy | -23918.12486878 | Eh |
| Two Electron Energy | 11022.81336829 | Eh |
| Potential Energy | -5814.19860135 | Eh |
| Kinetic Energy | 2892.24220979 | Eh |
| Virial Ratio | 2.01027375 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.07794 | 24.16055 | 0.08261 |
| y | -73.22359 | 73.47313 | 0.24953 |
| z | -110.18354 | 110.42910 | 0.24556 |
| μ [Debye] | 0.91431 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2921.95639156 | Eh |
| Dispersion correction | -0.27391981 | Eh |
| Final Single Point Energy | -2922.70280506 | Eh |
| Nuclear Repulsion | 9973.35510892 | Eh |
Report data
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