GENERAL INFO
| Title: | T18_Ligand_Optimization_Singlet_State_CAMB3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479459 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C33H22F9O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( CAM-B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.386158 |
| C1 | C14 | 1.380749 |
| C1 | H2 | 1.082025 |
| C3 | C35 | 1.505299 |
| C3 | H4 | 1.092093 |
| C3 | H5 | 1.091299 |
| C3 | C10 | 1.510878 |
| C6 | C21 | 1.387544 |
| C6 | C11 | 1.465525 |
| C7 | C8 | 1.368572 |
| C7 | O30 | 1.271338 |
| C7 | C13 | 1.531287 |
| C8 | C11 | 1.440327 |
| C8 | C18 | 1.514651 |
| C9 | C17 | 1.537633 |
| C9 | O31 | 1.262964 |
| C9 | C10 | 1.372847 |
| C10 | C12 | 1.423388 |
| C11 | O29 | 1.240351 |
| C12 | O32 | 1.248378 |
| C12 | C36 | 1.465629 |
| C13 | F23 | 1.336959 |
| C13 | F25 | 1.341931 |
| C13 | F24 | 1.336348 |
| C14 | H38 | 1.081480 |
| C14 | C37 | 1.394074 |
| C15 | C21 | 1.383839 |
| C15 | H16 | 1.082508 |
| C15 | C37 | 1.385440 |
| C17 | F28 | 1.327908 |
| C17 | F26 | 1.344531 |
| C17 | F27 | 1.340596 |
| C18 | C21 | 1.502763 |
| C18 | H19 | 1.091723 |
| C18 | H20 | 1.090421 |
| Y22 | O32 | 2.310948 |
| Y22 | O40 | 2.444695 |
| Y22 | O33 | 2.322241 |
| Y22 | O29 | 2.332152 |
| Y22 | O34 | 2.484997 |
| Y22 | O31 | 2.348406 |
| Y22 | O39 | 2.337861 |
| Y22 | O30 | 2.298456 |
| O33 | C41 | 1.260918 |
| O34 | H71 | 0.967529 |
| O34 | H73 | 0.968170 |
| C35 | C42 | 1.383260 |
| C35 | C36 | 1.389160 |
| C36 | C43 | 1.385926 |
| C37 | H44 | 1.082215 |
| O39 | C45 | 1.252721 |
| O40 | H72 | 0.966759 |
| O40 | H70 | 0.963415 |
| C41 | C46 | 1.538679 |
| C41 | C47 | 1.377228 |
| C42 | H49 | 1.082385 |
| C42 | C48 | 1.385869 |
| C43 | C50 | 1.380687 |
| C43 | H51 | 1.081828 |
| C45 | C52 | 1.465834 |
| C45 | C47 | 1.422054 |
| C46 | F54 | 1.325313 |
| C46 | F55 | 1.343197 |
| C46 | F53 | 1.345236 |
| C47 | C56 | 1.512959 |
| C48 | H57 | 1.082172 |
| C48 | C50 | 1.393637 |
| C50 | H58 | 1.081587 |
| C52 | C60 | 1.386125 |
| C52 | C59 | 1.389173 |
| C56 | H61 | 1.091714 |
| C56 | C59 | 1.502957 |
| C56 | H62 | 1.091498 |
| C59 | C63 | 1.383089 |
| C60 | H65 | 1.081671 |
| C60 | C64 | 1.380955 |
| C63 | C67 | 1.385474 |
| C63 | H66 | 1.082371 |
| C64 | H68 | 1.081583 |
| C64 | C67 | 1.393159 |
| C67 | H69 | 1.082149 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2809.47371559 | Eh |
| Nuclear Repulsion | 7607.62529292 | Eh |
| Electronic Energy | -10417.09900851 | Eh |
| One Electron Energy | -19041.41733639 | Eh |
| Two Electron Energy | 8624.31832788 | Eh |
| Potential Energy | -5580.50342214 | Eh |
| Kinetic Energy | 2771.02970655 | Eh |
| Virial Ratio | 2.01387355 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -92.52680 | 91.88117 | -0.64563 |
| y | -76.41627 | 74.77906 | -1.63721 |
| z | -44.21349 | 43.87540 | -0.33809 |
| μ [Debye] | 4.55514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2809.47371559 | Eh |
| Dispersion correction | -0.1021098 | Eh |
| Final Single Point Energy | -2809.98055329 | Eh |
| Nuclear Repulsion | 7607.62529292 | Eh |
Report data
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