GENERAL INFO
| Title: | T18_Ligand_Optimization_Singlet_State_PBE |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479460 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C33H22F9O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBE ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H2 | 1.091465 |
| C1 | C14 | 1.393155 |
| C1 | C6 | 1.398326 |
| C3 | C10 | 1.514402 |
| C3 | H4 | 1.102515 |
| C3 | H5 | 1.101789 |
| C3 | C35 | 1.508593 |
| C6 | C21 | 1.405447 |
| C6 | C11 | 1.470282 |
| C7 | C8 | 1.387638 |
| C7 | O30 | 1.279129 |
| C7 | C13 | 1.547171 |
| C8 | C11 | 1.441156 |
| C8 | C18 | 1.513882 |
| C9 | C17 | 1.547726 |
| C9 | O31 | 1.276338 |
| C9 | C10 | 1.390861 |
| C10 | C12 | 1.435744 |
| C11 | O29 | 1.264313 |
| C12 | C36 | 1.469191 |
| C12 | O32 | 1.267604 |
| C13 | F25 | 1.345222 |
| C13 | F24 | 1.364637 |
| C13 | F23 | 1.362432 |
| C14 | H38 | 1.091022 |
| C14 | C37 | 1.404631 |
| C15 | C21 | 1.392781 |
| C15 | H16 | 1.091977 |
| C15 | C37 | 1.398827 |
| C17 | F28 | 1.345326 |
| C17 | F26 | 1.364119 |
| C17 | F27 | 1.360949 |
| C18 | C21 | 1.507269 |
| C18 | H19 | 1.102682 |
| C18 | H20 | 1.102150 |
| Y22 | O40 | 2.488785 |
| Y22 | O33 | 2.311672 |
| Y22 | O29 | 2.324773 |
| Y22 | O32 | 2.300711 |
| Y22 | O34 | 2.480911 |
| Y22 | O31 | 2.373917 |
| Y22 | O39 | 2.344052 |
| Y22 | O30 | 2.337281 |
| O33 | C41 | 1.272419 |
| O34 | H71 | 0.978254 |
| O34 | H73 | 0.977938 |
| C35 | C36 | 1.405524 |
| C35 | C42 | 1.392817 |
| C36 | C43 | 1.398289 |
| C37 | H44 | 1.091533 |
| O39 | C45 | 1.271581 |
| O40 | H72 | 0.979382 |
| O40 | H70 | 0.973384 |
| C41 | C47 | 1.393728 |
| C41 | C46 | 1.550529 |
| C42 | H49 | 1.091952 |
| C42 | C48 | 1.399123 |
| C43 | C50 | 1.393255 |
| C43 | H51 | 1.091163 |
| C45 | C52 | 1.469416 |
| C45 | C47 | 1.434700 |
| C46 | F53 | 1.364140 |
| C46 | F55 | 1.364776 |
| C46 | F54 | 1.341984 |
| C47 | C56 | 1.515122 |
| C48 | C50 | 1.404583 |
| C48 | H57 | 1.091517 |
| C50 | H58 | 1.091073 |
| C52 | C60 | 1.398195 |
| C52 | C59 | 1.405519 |
| C56 | C59 | 1.505829 |
| C56 | H61 | 1.101763 |
| C56 | H62 | 1.102543 |
| C59 | C63 | 1.392734 |
| C60 | C64 | 1.392943 |
| C60 | H65 | 1.091201 |
| C63 | C67 | 1.398465 |
| C63 | H66 | 1.091924 |
| C64 | C67 | 1.404155 |
| C64 | H68 | 1.090975 |
| C67 | H69 | 1.091381 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2807.60914910 | Eh |
| Nuclear Repulsion | 7607.62529292 | Eh |
| Electronic Energy | -10415.23444202 | Eh |
| One Electron Energy | -19041.71486135 | Eh |
| Two Electron Energy | 8626.48041933 | Eh |
| Potential Energy | -5577.99238371 | Eh |
| Kinetic Energy | 2770.38323461 | Eh |
| Virial Ratio | 2.01343710 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -81.12669 | 80.71288 | -0.41381 |
| y | -62.31398 | 60.89412 | -1.41985 |
| z | -50.23250 | 49.95136 | -0.28115 |
| μ [Debye] | 3.82646 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2807.6091491 | Eh |
| Dispersion correction | -0.11381806 | Eh |
| Final Single Point Energy | -2808.06217385 | Eh |
| Nuclear Repulsion | 7607.62529292 | Eh |
Report data
This HTML file
