GENERAL INFO
| Title: | Flucycloxuron_E_CONF332_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343983 |
| 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 | 1.731787 |
| F2 | C30 | 1.336832 |
| F3 | C31 | 1.334259 |
| O4 | N7 | 1.383026 |
| O4 | C20 | 1.419282 |
| O5 | C27 | 1.214323 |
| O6 | C29 | 1.215009 |
| N7 | C13 | 1.272790 |
| N8 | C27 | 1.346023 |
| N8 | C24 | 1.398709 |
| N8 | H50 | 1.015523 |
| N9 | C29 | 1.359533 |
| N9 | C27 | 1.405507 |
| N9 | H51 | 1.012634 |
| C10 | C12 | 1.512407 |
| C10 | C11 | 1.495724 |
| C10 | H35 | 1.084254 |
| C10 | C13 | 1.481202 |
| C11 | C12 | 1.490718 |
| C11 | H37 | 1.082680 |
| C11 | H36 | 1.082061 |
| C12 | H39 | 1.083831 |
| C12 | H38 | 1.082727 |
| C13 | C14 | 1.481277 |
| C14 | C15 | 1.392585 |
| C14 | C16 | 1.392059 |
| C15 | C17 | 1.385771 |
| C15 | H40 | 1.082593 |
| C16 | H41 | 1.081871 |
| C16 | C18 | 1.385418 |
| C17 | H42 | 1.081673 |
| C17 | C19 | 1.385634 |
| C18 | H43 | 1.081658 |
| C18 | C19 | 1.386129 |
| C20 | C21 | 1.501861 |
| C20 | H44 | 1.095281 |
| C20 | H45 | 1.091725 |
| C21 | C22 | 1.386700 |
| C21 | C23 | 1.393370 |
| C22 | H46 | 1.083779 |
| C22 | C25 | 1.389861 |
| C23 | H47 | 1.083801 |
| C23 | C26 | 1.379903 |
| C24 | C25 | 1.392947 |
| C24 | C26 | 1.398418 |
| C25 | H48 | 1.077656 |
| C26 | H49 | 1.084064 |
| C28 | C29 | 1.491717 |
| C28 | C31 | 1.387793 |
| C28 | C30 | 1.387417 |
| C30 | C32 | 1.379046 |
| C31 | C33 | 1.378221 |
| C32 | H52 | 1.081763 |
| C32 | C34 | 1.386931 |
| C33 | H53 | 1.081787 |
| C33 | C34 | 1.387573 |
| C34 | H54 | 1.081466 |
Solvation input
| CPCM Dielectric | -0.03985181Eh |
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 | -2014.66165104 | Eh |
| Nuclear Repulsion | 3481.14382870 | Eh |
| Electronic Energy | -5495.80547975 | Eh |
| One Electron Energy | -9681.92326132 | Eh |
| Two Electron Energy | 4186.11778158 | Eh |
| Potential Energy | -4022.31452150 | Eh |
| Kinetic Energy | 2007.65287046 | Eh |
| Virial Ratio | 2.00349103 | |
| Dispersion correction | -0.028952288 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -24.87385 | 27.60786 | 2.73401 |
| y | 16.19800 | -16.35608 | -0.15807 |
| z | -9.92185 | 8.97749 | -0.94436 |
| μ [Debye] | 7.36315 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66165104 | Eh |
| Final Single Point Energy | -2014.69060333 | |
| CPCM Dielectric | -0.03985181 | Eh |
| Nuclear Repulsion | 3481.1438287 | Eh |
| Dispersion correction | -0.028952288 | Eh |
Report data
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