GENERAL INFO
| Title: | Flucycloxuron_E_CONF224_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344033 |
| 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 | 1.731524 |
| F2 | C30 | 1.333688 |
| F3 | C31 | 1.336857 |
| O4 | N7 | 1.367910 |
| O4 | C20 | 1.414160 |
| O5 | C27 | 1.214775 |
| O6 | C29 | 1.215353 |
| N7 | C13 | 1.272474 |
| N8 | C27 | 1.345649 |
| N8 | C24 | 1.399513 |
| N8 | H50 | 1.015289 |
| N9 | C27 | 1.405911 |
| N9 | H51 | 1.012734 |
| N9 | C29 | 1.359807 |
| C10 | C12 | 1.503812 |
| C10 | C11 | 1.507834 |
| C10 | C13 | 1.487030 |
| C10 | H35 | 1.082544 |
| C11 | C12 | 1.486725 |
| C11 | H37 | 1.082566 |
| C11 | H36 | 1.082738 |
| C12 | H39 | 1.082571 |
| C12 | H38 | 1.082524 |
| C13 | C14 | 1.482282 |
| C14 | C16 | 1.394110 |
| C14 | C15 | 1.393755 |
| C15 | C17 | 1.385492 |
| C15 | H40 | 1.082880 |
| C16 | H41 | 1.081235 |
| C16 | C18 | 1.385242 |
| C17 | H42 | 1.081686 |
| C17 | C19 | 1.385207 |
| C18 | H43 | 1.081669 |
| C18 | C19 | 1.385941 |
| C20 | C21 | 1.503299 |
| C20 | H45 | 1.092667 |
| C20 | H44 | 1.095411 |
| C21 | C23 | 1.386976 |
| C21 | C22 | 1.392546 |
| C22 | H46 | 1.083187 |
| C22 | C25 | 1.381277 |
| C23 | C26 | 1.388815 |
| C23 | H47 | 1.084007 |
| C24 | C26 | 1.393127 |
| C24 | C25 | 1.397690 |
| C25 | H48 | 1.084156 |
| C26 | H49 | 1.077270 |
| C28 | C29 | 1.492650 |
| C28 | C30 | 1.388937 |
| C28 | C31 | 1.388015 |
| C30 | C32 | 1.378187 |
| C31 | C33 | 1.379026 |
| C32 | H52 | 1.081669 |
| C32 | C34 | 1.387074 |
| C33 | H53 | 1.081601 |
| C33 | C34 | 1.386598 |
| C34 | H54 | 1.081379 |
Solvation input
| CPCM Dielectric | -0.04037713Eh |
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 | -2014.66412486 | Eh |
| Nuclear Repulsion | 3282.69508051 | Eh |
| Electronic Energy | -5297.35920537 | Eh |
| One Electron Energy | -9285.29422370 | Eh |
| Two Electron Energy | 3987.93501832 | Eh |
| Potential Energy | -4022.30189584 | Eh |
| Kinetic Energy | 2007.63777098 | Eh |
| Virial Ratio | 2.00349981 | |
| Dispersion correction | -0.025021245 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.59496 | 19.05300 | 2.45804 |
| y | 11.79762 | -11.93194 | -0.13432 |
| z | -12.03892 | 11.38861 | -0.65031 |
| μ [Debye] | 6.47180 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66412486 | Eh |
| Final Single Point Energy | -2014.68914611 | |
| CPCM Dielectric | -0.04037713 | Eh |
| Nuclear Repulsion | 3282.69508051 | Eh |
| Dispersion correction | -0.025021245 | Eh |
Report data
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