GENERAL INFO
| Title: | Flucycloxuron_E_CONF239_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344027 |
| 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 | 1.731493 |
| F2 | C30 | 1.333705 |
| F3 | C31 | 1.336246 |
| O4 | C20 | 1.412960 |
| O4 | N7 | 1.368029 |
| O5 | C27 | 1.214712 |
| O6 | C29 | 1.214564 |
| N7 | C13 | 1.272449 |
| N8 | C24 | 1.399896 |
| N8 | C27 | 1.345855 |
| N8 | H50 | 1.014954 |
| N9 | C27 | 1.404779 |
| N9 | H51 | 1.012348 |
| N9 | C29 | 1.360666 |
| C10 | H35 | 1.082665 |
| C10 | C11 | 1.502792 |
| C10 | C12 | 1.509134 |
| C10 | C13 | 1.486078 |
| C11 | H36 | 1.082419 |
| C11 | H37 | 1.082344 |
| C11 | C12 | 1.486924 |
| C12 | H38 | 1.082496 |
| C12 | H39 | 1.082941 |
| C13 | C14 | 1.481816 |
| C14 | C15 | 1.394182 |
| C14 | C16 | 1.393490 |
| C15 | C17 | 1.385091 |
| C15 | H40 | 1.081268 |
| C16 | H41 | 1.082906 |
| C16 | C18 | 1.385646 |
| C17 | H42 | 1.081745 |
| C17 | C19 | 1.386125 |
| C18 | H43 | 1.081580 |
| C18 | C19 | 1.385428 |
| C20 | H45 | 1.095436 |
| C20 | C21 | 1.503672 |
| C20 | H44 | 1.092782 |
| C21 | C22 | 1.387196 |
| C21 | C23 | 1.392308 |
| C22 | C25 | 1.388494 |
| C22 | H46 | 1.084097 |
| C23 | H47 | 1.082984 |
| C23 | C26 | 1.381606 |
| C24 | C25 | 1.393172 |
| C24 | C26 | 1.397575 |
| C25 | H48 | 1.077263 |
| C26 | H49 | 1.084128 |
| C28 | C30 | 1.388792 |
| C28 | C29 | 1.492799 |
| C28 | C31 | 1.387760 |
| C30 | C32 | 1.378457 |
| C31 | C33 | 1.378742 |
| C32 | H52 | 1.081657 |
| C32 | C34 | 1.387208 |
| C33 | H53 | 1.081504 |
| C33 | C34 | 1.386466 |
| C34 | H54 | 1.081381 |
Solvation input
| CPCM Dielectric | -0.04048168Eh |
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 | -2014.66407242 | Eh |
| Nuclear Repulsion | 3279.61065315 | Eh |
| Electronic Energy | -5294.27472558 | Eh |
| One Electron Energy | -9279.10909477 | Eh |
| Two Electron Energy | 3984.83436919 | Eh |
| Potential Energy | -4022.30831867 | Eh |
| Kinetic Energy | 2007.64424625 | Eh |
| Virial Ratio | 2.00349655 | |
| Dispersion correction | -0.025000645 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.57239 | 21.84068 | 2.26829 |
| y | -1.01310 | 0.19167 | -0.82143 |
| z | 13.39410 | -12.62029 | 0.77381 |
| μ [Debye] | 6.43967 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66407242 | Eh |
| Final Single Point Energy | -2014.68907307 | |
| CPCM Dielectric | -0.04048168 | Eh |
| Nuclear Repulsion | 3279.61065315 | Eh |
| Dispersion correction | -0.025000645 | Eh |
Report data
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