GENERAL INFO
| Title: | Flucycloxuron_E_CONF181_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344045 |
| 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 | 1.731864 |
| F2 | C30 | 1.336649 |
| F3 | C31 | 1.335050 |
| O4 | C20 | 1.422065 |
| O4 | N7 | 1.365453 |
| O5 | C27 | 1.213935 |
| O6 | C29 | 1.214489 |
| N7 | C13 | 1.272563 |
| N8 | C24 | 1.398693 |
| N8 | H50 | 1.015333 |
| N8 | C27 | 1.345546 |
| N9 | C29 | 1.358788 |
| N9 | C27 | 1.405413 |
| N9 | H51 | 1.012916 |
| C10 | H35 | 1.084146 |
| C10 | C11 | 1.494562 |
| C10 | C12 | 1.509601 |
| C10 | C13 | 1.482743 |
| C11 | C12 | 1.490592 |
| C11 | H36 | 1.081213 |
| C11 | H37 | 1.082238 |
| C12 | H39 | 1.082806 |
| C12 | H38 | 1.082339 |
| C13 | C14 | 1.481302 |
| C14 | C15 | 1.394344 |
| C14 | C16 | 1.392858 |
| C15 | H40 | 1.081759 |
| C15 | C17 | 1.384906 |
| C16 | H41 | 1.082458 |
| C16 | C18 | 1.385989 |
| C17 | H42 | 1.081634 |
| C17 | C19 | 1.386711 |
| C18 | H43 | 1.081675 |
| C18 | C19 | 1.384962 |
| C20 | C21 | 1.500940 |
| C20 | H45 | 1.093542 |
| C20 | H44 | 1.091119 |
| C21 | C23 | 1.390975 |
| C21 | C22 | 1.390817 |
| C22 | H46 | 1.083303 |
| C22 | C25 | 1.382422 |
| C23 | C26 | 1.386858 |
| C23 | H47 | 1.082653 |
| C24 | C25 | 1.394695 |
| C24 | C26 | 1.394696 |
| C25 | H48 | 1.083533 |
| C26 | H49 | 1.077396 |
| C28 | C29 | 1.493284 |
| C28 | C30 | 1.385442 |
| C28 | C31 | 1.386053 |
| C30 | C32 | 1.379091 |
| C31 | C33 | 1.378342 |
| C32 | C34 | 1.386962 |
| C32 | H52 | 1.081496 |
| C33 | H53 | 1.081525 |
| C33 | C34 | 1.387692 |
| C34 | H54 | 1.081414 |
Solvation input
| CPCM Dielectric | -0.03926681Eh |
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 | -2014.66442469 | Eh |
| Nuclear Repulsion | 3282.32687682 | Eh |
| Electronic Energy | -5296.99130151 | Eh |
| One Electron Energy | -9284.58467618 | Eh |
| Two Electron Energy | 3987.59337467 | Eh |
| Potential Energy | -4022.34395351 | Eh |
| Kinetic Energy | 2007.67952883 | Eh |
| Virial Ratio | 2.00347909 | |
| Dispersion correction | -0.025049453 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.67781 | 31.84179 | 2.16398 |
| y | -3.42794 | 3.09611 | -0.33183 |
| z | 14.59185 | -13.91248 | 0.67937 |
| μ [Debye] | 5.82647 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66442469 | Eh |
| Final Single Point Energy | -2014.68947414 | |
| CPCM Dielectric | -0.03926681 | Eh |
| Nuclear Repulsion | 3282.32687682 | Eh |
| Dispersion correction | -0.025049453 | Eh |
Report data
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