GENERAL INFO
| Title: | T18_Ligand_Optimization_Singlet_State_B3LYP |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479461 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Sánchez Muñoz, Laura |
| Formula: | C33H22F9O8Y |
| Calculation type: | Geometry optimization |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | C6 | 1.390985 |
| C1 | C14 | 1.387407 |
| C1 | H2 | 1.082382 |
| C3 | H5 | 1.093074 |
| C3 | C10 | 1.515861 |
| C3 | H4 | 1.093022 |
| C3 | C35 | 1.508490 |
| C6 | C21 | 1.397191 |
| C6 | C11 | 1.468089 |
| C7 | O30 | 1.268252 |
| C7 | C8 | 1.377892 |
| C7 | C13 | 1.542818 |
| C8 | C11 | 1.434640 |
| C8 | C18 | 1.513722 |
| C9 | C17 | 1.545279 |
| C9 | O31 | 1.263916 |
| C9 | C10 | 1.383702 |
| C10 | C12 | 1.426900 |
| C11 | O29 | 1.251846 |
| C12 | C36 | 1.467155 |
| C12 | O32 | 1.260201 |
| C13 | F25 | 1.334534 |
| C13 | F24 | 1.351972 |
| C13 | F23 | 1.352020 |
| C14 | H38 | 1.082295 |
| C14 | C37 | 1.398410 |
| C15 | H16 | 1.083086 |
| C15 | C37 | 1.392024 |
| C15 | C21 | 1.386165 |
| C17 | F26 | 1.351013 |
| C17 | F28 | 1.334966 |
| C17 | F27 | 1.351439 |
| C18 | C21 | 1.507596 |
| C18 | H20 | 1.093129 |
| C18 | H19 | 1.093880 |
| Y22 | O32 | 2.301069 |
| Y22 | O29 | 2.337929 |
| Y22 | O33 | 2.329151 |
| Y22 | O40 | 2.428241 |
| Y22 | O34 | 2.470543 |
| Y22 | O39 | 2.330129 |
| Y22 | O31 | 2.433768 |
| Y22 | O30 | 2.313994 |
| O33 | C41 | 1.261036 |
| O34 | H73 | 0.967728 |
| O34 | H71 | 0.968345 |
| C35 | C36 | 1.398554 |
| C35 | C42 | 1.386523 |
| C36 | C43 | 1.390904 |
| C37 | H44 | 1.082907 |
| O39 | C45 | 1.261433 |
| O40 | H72 | 0.968563 |
| O40 | H70 | 0.964776 |
| C41 | C46 | 1.546262 |
| C41 | C47 | 1.385308 |
| C42 | H49 | 1.083165 |
| C42 | C48 | 1.393303 |
| C43 | C50 | 1.386829 |
| C43 | H51 | 1.081505 |
| C45 | C52 | 1.466702 |
| C45 | C47 | 1.424957 |
| C46 | F54 | 1.332496 |
| C46 | F55 | 1.352827 |
| C46 | F53 | 1.351889 |
| C47 | C56 | 1.516358 |
| C48 | C50 | 1.397973 |
| C48 | H57 | 1.082872 |
| C50 | H58 | 1.081869 |
| C52 | C60 | 1.391585 |
| C52 | C59 | 1.397927 |
| C56 | C59 | 1.506636 |
| C56 | H61 | 1.092854 |
| C56 | H62 | 1.093514 |
| C59 | C63 | 1.386700 |
| C60 | C64 | 1.386877 |
| C60 | H65 | 1.082271 |
| C63 | C67 | 1.392329 |
| C63 | H66 | 1.083105 |
| C64 | C67 | 1.398085 |
| C64 | H68 | 1.082310 |
| C67 | H69 | 1.082743 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2809.19782692 | Eh |
| Nuclear Repulsion | 7607.62529292 | Eh |
| Electronic Energy | -10416.82311984 | Eh |
| One Electron Energy | -19042.09422974 | Eh |
| Two Electron Energy | 8625.27110991 | Eh |
| Potential Energy | -5580.26790342 | Eh |
| Kinetic Energy | 2771.07007651 | Eh |
| Virial Ratio | 2.01375922 |
Population analysis
Loewdin
Mulliken atomic charges
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2809.19782692 | Eh |
| Dispersion correction | -0.19661873 | Eh |
| Final Single Point Energy | -2809.77189281 | Eh |
| Nuclear Repulsion | 7607.62529292 | Eh |
Report data
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