GENERAL INFO
| Title: | Flucycloxuron_E_CONF307_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343994 |
| 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 | 1.732605 |
| F2 | C30 | 1.333961 |
| F3 | C31 | 1.336275 |
| O4 | N7 | 1.370841 |
| O4 | C20 | 1.422175 |
| O5 | C27 | 1.214376 |
| O6 | C29 | 1.215630 |
| N7 | C13 | 1.272398 |
| N8 | C24 | 1.397680 |
| N8 | C27 | 1.345899 |
| N8 | H50 | 1.015933 |
| N9 | C27 | 1.405079 |
| N9 | H51 | 1.012261 |
| N9 | C29 | 1.359406 |
| C10 | C11 | 1.506714 |
| C10 | C13 | 1.476164 |
| C10 | H35 | 1.083623 |
| C10 | C12 | 1.504315 |
| C11 | H37 | 1.082245 |
| C11 | C12 | 1.487734 |
| C11 | H36 | 1.083049 |
| C12 | H38 | 1.082330 |
| C12 | H39 | 1.082263 |
| C13 | C14 | 1.483519 |
| C14 | C16 | 1.391812 |
| C14 | C15 | 1.389873 |
| C15 | H40 | 1.082712 |
| C15 | C17 | 1.387345 |
| C16 | C18 | 1.385421 |
| C16 | H41 | 1.083006 |
| C17 | H42 | 1.081696 |
| C17 | C19 | 1.385048 |
| C18 | H43 | 1.081684 |
| C18 | C19 | 1.386448 |
| C20 | H45 | 1.091012 |
| C20 | C21 | 1.501134 |
| C20 | H44 | 1.093925 |
| C21 | C22 | 1.390823 |
| C21 | C23 | 1.391561 |
| C22 | C25 | 1.387144 |
| C22 | H46 | 1.082963 |
| C23 | H47 | 1.083717 |
| C23 | C26 | 1.382262 |
| C24 | C26 | 1.396471 |
| C24 | C25 | 1.394986 |
| C25 | H48 | 1.077429 |
| C26 | H49 | 1.084107 |
| C28 | C29 | 1.490862 |
| C28 | C30 | 1.388316 |
| C28 | C31 | 1.387191 |
| C30 | C32 | 1.378170 |
| C31 | C33 | 1.378879 |
| C32 | C34 | 1.387602 |
| C32 | H52 | 1.081658 |
| C33 | H53 | 1.081654 |
| C33 | C34 | 1.386708 |
| C34 | H54 | 1.081419 |
Solvation input
| CPCM Dielectric | -0.04085926Eh |
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 | -2014.66471036 | Eh |
| Nuclear Repulsion | 3348.35080061 | Eh |
| Electronic Energy | -5363.01551097 | Eh |
| One Electron Energy | -9416.59444138 | Eh |
| Two Electron Energy | 4053.57893042 | Eh |
| Potential Energy | -4022.33549261 | Eh |
| Kinetic Energy | 2007.67078225 | Eh |
| Virial Ratio | 2.00348360 | |
| Dispersion correction | -0.026083573 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.54489 | 28.98254 | 2.43765 |
| y | 8.15266 | -8.39250 | -0.23983 |
| z | -13.47087 | 12.83661 | -0.63426 |
| μ [Debye] | 6.43126 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66471036 | Eh |
| Final Single Point Energy | -2014.69079393 | |
| CPCM Dielectric | -0.04085926 | Eh |
| Nuclear Repulsion | 3348.35080061 | Eh |
| Dispersion correction | -0.026083573 | Eh |
Report data
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