GENERAL INFO
| Title: | Flucycloxuron_E_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343952 |
| 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 | 1.731845 |
| F2 | C30 | 1.333444 |
| F3 | C31 | 1.336374 |
| O4 | C20 | 1.415047 |
| O4 | N7 | 1.369719 |
| O5 | C27 | 1.214823 |
| O6 | C29 | 1.215555 |
| N7 | C13 | 1.271958 |
| N8 | C24 | 1.399295 |
| N8 | C27 | 1.345656 |
| N8 | H50 | 1.015619 |
| N9 | C29 | 1.359942 |
| N9 | C27 | 1.405991 |
| N9 | H51 | 1.012302 |
| C10 | H35 | 1.084179 |
| C10 | C11 | 1.511794 |
| C10 | C12 | 1.495844 |
| C10 | C13 | 1.482250 |
| C11 | H36 | 1.083371 |
| C11 | H37 | 1.082534 |
| C11 | C12 | 1.490892 |
| C12 | H38 | 1.082409 |
| C12 | H39 | 1.081625 |
| C13 | C14 | 1.481080 |
| C14 | C16 | 1.393664 |
| C14 | C15 | 1.393025 |
| C15 | H40 | 1.082573 |
| C15 | C17 | 1.385788 |
| C16 | C18 | 1.385261 |
| C16 | H41 | 1.081708 |
| C17 | C19 | 1.385338 |
| C17 | H42 | 1.081637 |
| C18 | H43 | 1.081711 |
| C18 | C19 | 1.386305 |
| C20 | C21 | 1.503285 |
| C20 | H45 | 1.094950 |
| C20 | H44 | 1.092616 |
| C21 | C23 | 1.386657 |
| C21 | C22 | 1.393164 |
| C22 | H46 | 1.083437 |
| C22 | C25 | 1.381072 |
| C23 | C26 | 1.389212 |
| C23 | H47 | 1.083859 |
| C24 | C26 | 1.392950 |
| C24 | C25 | 1.398320 |
| C25 | H48 | 1.084168 |
| C26 | H49 | 1.077300 |
| C28 | C30 | 1.389598 |
| C28 | C29 | 1.492057 |
| C28 | C31 | 1.388626 |
| C30 | C32 | 1.378263 |
| C31 | C33 | 1.378828 |
| C32 | H52 | 1.081601 |
| C32 | C34 | 1.387183 |
| C33 | H53 | 1.081599 |
| C33 | C34 | 1.386435 |
| C34 | H54 | 1.081407 |
Solvation input
| CPCM Dielectric | -0.03991971Eh |
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 | -2014.66558461 | Eh |
| Nuclear Repulsion | 3318.24988680 | Eh |
| Electronic Energy | -5332.91547141 | Eh |
| One Electron Energy | -9356.42045307 | Eh |
| Two Electron Energy | 4023.50498166 | Eh |
| Potential Energy | -4022.30902738 | Eh |
| Kinetic Energy | 2007.64344277 | Eh |
| Virial Ratio | 2.00349770 | |
| Dispersion correction | -0.025625292 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.12447 | 22.55954 | 2.43507 |
| y | -0.79921 | 0.03254 | -0.76666 |
| z | 13.20598 | -12.66237 | 0.54362 |
| μ [Debye] | 6.63445 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66558461 | Eh |
| Final Single Point Energy | -2014.6912099 | |
| CPCM Dielectric | -0.03991971 | Eh |
| Nuclear Repulsion | 3318.2498868 | Eh |
| Dispersion correction | -0.025625292 | Eh |
Report data
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