GENERAL INFO
| Title: | Flucycloxuron_E_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343946 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.731534 |
| F2 | C30 | 1.334014 |
| F3 | C31 | 1.336841 |
| O4 | C20 | 1.415472 |
| O4 | N7 | 1.369812 |
| O5 | C27 | 1.214529 |
| O6 | C29 | 1.215904 |
| N7 | C13 | 1.272455 |
| N8 | C24 | 1.398297 |
| N8 | C27 | 1.344891 |
| N8 | H50 | 1.016012 |
| N9 | C27 | 1.406188 |
| N9 | H51 | 1.012368 |
| N9 | C29 | 1.359191 |
| C10 | C11 | 1.511502 |
| C10 | C12 | 1.495561 |
| C10 | H35 | 1.083700 |
| C10 | C13 | 1.483079 |
| C11 | H36 | 1.082736 |
| C11 | H37 | 1.082282 |
| C11 | C12 | 1.489559 |
| C12 | H39 | 1.081283 |
| C12 | H38 | 1.082256 |
| C13 | C14 | 1.481051 |
| C14 | C15 | 1.394263 |
| C14 | C16 | 1.393490 |
| C15 | C17 | 1.385072 |
| C15 | H40 | 1.081369 |
| C16 | H41 | 1.082458 |
| C16 | C18 | 1.385783 |
| C17 | C19 | 1.386114 |
| C17 | H42 | 1.081662 |
| C18 | C19 | 1.385292 |
| C18 | H43 | 1.081663 |
| C20 | C21 | 1.502771 |
| C20 | H45 | 1.095010 |
| C20 | H44 | 1.092513 |
| C21 | C22 | 1.393137 |
| C21 | C23 | 1.386683 |
| C22 | H46 | 1.083386 |
| C22 | C25 | 1.380324 |
| C23 | C26 | 1.389407 |
| C23 | H47 | 1.083775 |
| C24 | C25 | 1.398146 |
| C24 | C26 | 1.392437 |
| C25 | H48 | 1.084193 |
| C26 | H49 | 1.077540 |
| C28 | C31 | 1.387584 |
| C28 | C30 | 1.388974 |
| C28 | C29 | 1.490807 |
| C30 | C32 | 1.378074 |
| C31 | C33 | 1.379088 |
| C32 | H52 | 1.081695 |
| C32 | C34 | 1.387442 |
| C33 | H53 | 1.081610 |
| C33 | C34 | 1.386661 |
| C34 | H54 | 1.081390 |
Solvation input
| CPCM Dielectric | -0.03971125Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2014.66526589 | Eh |
| Nuclear Repulsion | 3331.53115958 | Eh |
| Electronic Energy | -5346.19642547 | Eh |
| One Electron Energy | -9382.97565371 | Eh |
| Two Electron Energy | 4036.77922824 | Eh |
| Potential Energy | -4022.32826394 | Eh |
| Kinetic Energy | 2007.66299804 | Eh |
| Virial Ratio | 2.00348777 | |
| Dispersion correction | -0.025717791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.40783 | 22.86871 | 2.46088 |
| y | -4.07820 | 3.09433 | -0.98387 |
| z | 13.28064 | -12.94748 | 0.33316 |
| μ [Debye] | 6.78947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66526589 | Eh |
| Final Single Point Energy | -2014.69098368 | |
| CPCM Dielectric | -0.03971125 | Eh |
| Nuclear Repulsion | 3331.53115958 | Eh |
| Dispersion correction | -0.025717791 | Eh |
Report data
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