GENERAL INFO
| Title: | Flucycloxuron_Z_CONF323_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343762 |
| 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 | 1.731577 |
| F2 | C30 | 1.333499 |
| F3 | C31 | 1.336419 |
| O4 | N7 | 1.362725 |
| O4 | C20 | 1.413141 |
| O5 | C27 | 1.214750 |
| O6 | C29 | 1.215764 |
| N7 | C13 | 1.275695 |
| N8 | H50 | 1.015733 |
| N8 | C27 | 1.345337 |
| N8 | C24 | 1.399516 |
| N9 | C27 | 1.406035 |
| N9 | H51 | 1.012404 |
| N9 | C29 | 1.360174 |
| C10 | H35 | 1.086547 |
| C10 | C11 | 1.497317 |
| C10 | C12 | 1.500342 |
| C10 | C13 | 1.487112 |
| C11 | H36 | 1.083095 |
| C11 | C12 | 1.493734 |
| C11 | H37 | 1.082498 |
| C12 | H39 | 1.082827 |
| C12 | H38 | 1.082430 |
| C13 | C14 | 1.476765 |
| C14 | C15 | 1.394117 |
| C14 | C16 | 1.396023 |
| C15 | C17 | 1.385972 |
| C15 | H40 | 1.081886 |
| C16 | C18 | 1.383558 |
| C16 | H41 | 1.081789 |
| C17 | C19 | 1.384891 |
| C17 | H42 | 1.081743 |
| C18 | C19 | 1.387006 |
| C18 | H43 | 1.081667 |
| C20 | C21 | 1.503299 |
| C20 | H45 | 1.094747 |
| C20 | H44 | 1.092888 |
| C21 | C23 | 1.391644 |
| C21 | C22 | 1.388032 |
| C22 | C25 | 1.388148 |
| C22 | H46 | 1.084067 |
| C23 | C26 | 1.381935 |
| C23 | H47 | 1.082814 |
| C24 | C26 | 1.396576 |
| C24 | C25 | 1.393431 |
| C25 | H48 | 1.077720 |
| C26 | H49 | 1.083984 |
| C28 | C29 | 1.491171 |
| C28 | C31 | 1.388536 |
| C28 | C30 | 1.389981 |
| C30 | C32 | 1.378049 |
| C31 | C33 | 1.378968 |
| C32 | C34 | 1.387055 |
| C32 | H52 | 1.081579 |
| C33 | C34 | 1.386350 |
| C33 | H53 | 1.081591 |
| C34 | H54 | 1.081357 |
Solvation input
| CPCM Dielectric | -0.04072873Eh |
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 | -2014.66594294 | Eh |
| Nuclear Repulsion | 3270.85933135 | Eh |
| Electronic Energy | -5285.52527429 | Eh |
| One Electron Energy | -9261.72605508 | Eh |
| Two Electron Energy | 3976.20078079 | Eh |
| Potential Energy | -4022.31578617 | Eh |
| Kinetic Energy | 2007.64984323 | Eh |
| Virial Ratio | 2.00349468 | |
| Dispersion correction | -0.024741904 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.34069 | -29.19906 | -1.85837 |
| y | -19.29115 | 19.65997 | 0.36882 |
| z | -11.23326 | 9.99851 | -1.23474 |
| μ [Debye] | 5.74814 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66594294 | Eh |
| Final Single Point Energy | -2014.69068484 | |
| CPCM Dielectric | -0.04072873 | Eh |
| Nuclear Repulsion | 3270.85933135 | Eh |
| Dispersion correction | -0.024741904 | Eh |
Report data
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