GENERAL INFO
| Title: | Flucycloxuron_E_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344043 |
| 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 | 1.731817 |
| F2 | C30 | 1.336795 |
| F3 | C31 | 1.333659 |
| O4 | C20 | 1.422502 |
| O4 | N7 | 1.364890 |
| O5 | C27 | 1.214276 |
| O6 | C29 | 1.215211 |
| N7 | C13 | 1.272177 |
| N8 | C24 | 1.398501 |
| N8 | H50 | 1.015866 |
| N8 | C27 | 1.346102 |
| N9 | C27 | 1.405778 |
| N9 | H51 | 1.012599 |
| N9 | C29 | 1.359584 |
| C10 | C11 | 1.495284 |
| C10 | C12 | 1.509516 |
| C10 | C13 | 1.482991 |
| C10 | H35 | 1.084894 |
| C11 | H36 | 1.081771 |
| C11 | H37 | 1.082608 |
| C11 | C12 | 1.492147 |
| C12 | H39 | 1.083405 |
| C12 | H38 | 1.082604 |
| C13 | C14 | 1.481404 |
| C14 | C16 | 1.394051 |
| C14 | C15 | 1.392959 |
| C15 | H40 | 1.082547 |
| C15 | C17 | 1.386037 |
| C16 | H41 | 1.081851 |
| C16 | C18 | 1.385117 |
| C17 | H42 | 1.081671 |
| C17 | C19 | 1.385144 |
| C18 | C19 | 1.386669 |
| C18 | H43 | 1.081674 |
| C20 | C21 | 1.502044 |
| C20 | H45 | 1.093806 |
| C20 | H44 | 1.091211 |
| C21 | C22 | 1.392508 |
| C21 | C23 | 1.391763 |
| C22 | C25 | 1.387039 |
| C22 | H46 | 1.083507 |
| C23 | H47 | 1.083970 |
| C23 | C26 | 1.382863 |
| C24 | C26 | 1.395847 |
| C24 | C25 | 1.396421 |
| C25 | H48 | 1.078130 |
| C26 | H49 | 1.084474 |
| C28 | C30 | 1.386935 |
| C28 | C29 | 1.491512 |
| C28 | C31 | 1.388034 |
| C30 | C32 | 1.379160 |
| C31 | C33 | 1.377967 |
| C32 | C34 | 1.386897 |
| C32 | H52 | 1.081574 |
| C33 | H53 | 1.081699 |
| C33 | C34 | 1.387399 |
| C34 | H54 | 1.081410 |
Solvation input
| CPCM Dielectric | -0.03928514Eh |
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 | -2014.66448326 | Eh |
| Nuclear Repulsion | 3276.62118073 | Eh |
| Electronic Energy | -5291.28566399 | Eh |
| One Electron Energy | -9273.21653602 | Eh |
| Two Electron Energy | 3981.93087204 | Eh |
| Potential Energy | -4022.30810189 | Eh |
| Kinetic Energy | 2007.64361864 | Eh |
| Virial Ratio | 2.00349707 | |
| Dispersion correction | -0.024971711 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.71917 | 30.97691 | 2.25775 |
| y | -7.24073 | 6.92118 | -0.31955 |
| z | 14.34570 | -13.72809 | 0.61760 |
| μ [Debye] | 6.00476 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66448326 | Eh |
| Final Single Point Energy | -2014.68945497 | |
| CPCM Dielectric | -0.03928514 | Eh |
| Nuclear Repulsion | 3276.62118073 | Eh |
| Dispersion correction | -0.024971711 | Eh |
Report data
This HTML file
