GENERAL INFO
| Title: | Flucycloxuron_E_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343954 |
| 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 | 1.731968 |
| F2 | C30 | 1.336220 |
| F3 | C31 | 1.334254 |
| O4 | C20 | 1.422091 |
| O4 | N7 | 1.366351 |
| O5 | C27 | 1.214277 |
| O6 | C29 | 1.214985 |
| N7 | C13 | 1.271656 |
| N8 | C24 | 1.398358 |
| N8 | H50 | 1.015937 |
| N8 | C27 | 1.346163 |
| N9 | H51 | 1.012619 |
| N9 | C27 | 1.405795 |
| N9 | C29 | 1.360056 |
| C10 | C11 | 1.504465 |
| C10 | C12 | 1.507871 |
| C10 | H35 | 1.082528 |
| C10 | C13 | 1.486073 |
| C11 | H36 | 1.082583 |
| C11 | H37 | 1.082426 |
| C11 | C12 | 1.486399 |
| C12 | H38 | 1.082496 |
| C12 | H39 | 1.082874 |
| C13 | C14 | 1.481937 |
| C14 | C16 | 1.393767 |
| C14 | C15 | 1.392527 |
| C15 | H40 | 1.082946 |
| C15 | C17 | 1.385920 |
| C16 | H41 | 1.081804 |
| C16 | C18 | 1.385156 |
| C17 | H42 | 1.081590 |
| C17 | C19 | 1.385204 |
| C18 | C19 | 1.386515 |
| C18 | H43 | 1.081690 |
| C20 | C21 | 1.499456 |
| C20 | H45 | 1.094164 |
| C20 | H44 | 1.091168 |
| C21 | C22 | 1.388039 |
| C21 | C23 | 1.392263 |
| C22 | C25 | 1.388304 |
| C22 | H46 | 1.083423 |
| C23 | H47 | 1.083795 |
| C23 | C26 | 1.381022 |
| C24 | C25 | 1.394043 |
| C24 | C26 | 1.397726 |
| C25 | H48 | 1.077230 |
| C26 | H49 | 1.083790 |
| C28 | C30 | 1.387158 |
| C28 | C29 | 1.492271 |
| C28 | C31 | 1.388173 |
| C30 | C32 | 1.378913 |
| C31 | C33 | 1.378210 |
| C32 | H52 | 1.081628 |
| C32 | C34 | 1.386652 |
| C33 | H53 | 1.081532 |
| C33 | C34 | 1.387348 |
| C34 | H54 | 1.081412 |
Solvation input
| CPCM Dielectric | -0.03977886Eh |
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 | -2014.66471447 | Eh |
| Nuclear Repulsion | 3300.92620391 | Eh |
| Electronic Energy | -5315.59091838 | Eh |
| One Electron Energy | -9321.83539147 | Eh |
| Two Electron Energy | 4006.24447310 | Eh |
| Potential Energy | -4022.32264758 | Eh |
| Kinetic Energy | 2007.65793311 | Eh |
| Virial Ratio | 2.00349003 | |
| Dispersion correction | -0.025233035 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.54393 | 25.96501 | 2.42108 |
| y | -0.35269 | -0.14250 | -0.49519 |
| z | 15.38035 | -14.69556 | 0.68479 |
| μ [Debye] | 6.51801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66471447 | Eh |
| Final Single Point Energy | -2014.6899475 | |
| CPCM Dielectric | -0.03977886 | Eh |
| Nuclear Repulsion | 3300.92620391 | Eh |
| Dispersion correction | -0.025233035 | Eh |
Report data
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