GENERAL INFO
| Title: | Flucycloxuron_Z_CONF127_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343798 |
| 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 | 1.731699 |
| F2 | C30 | 1.336790 |
| F3 | C31 | 1.333712 |
| O4 | N7 | 1.363121 |
| O4 | C20 | 1.415251 |
| O5 | C27 | 1.214783 |
| O6 | C29 | 1.215537 |
| N7 | C13 | 1.275597 |
| N8 | C24 | 1.398835 |
| N8 | H50 | 1.015519 |
| N8 | C27 | 1.345670 |
| N9 | C29 | 1.360424 |
| N9 | H51 | 1.011910 |
| N9 | C27 | 1.404938 |
| C10 | C12 | 1.496517 |
| C10 | C13 | 1.486698 |
| C10 | H35 | 1.085938 |
| C10 | C11 | 1.504244 |
| C11 | C12 | 1.492551 |
| C11 | H36 | 1.083216 |
| C11 | H37 | 1.082415 |
| C12 | H39 | 1.082889 |
| C12 | H38 | 1.082457 |
| C13 | C14 | 1.476218 |
| C14 | C16 | 1.393638 |
| C14 | C15 | 1.395027 |
| C15 | C17 | 1.384249 |
| C15 | H40 | 1.082056 |
| C16 | C18 | 1.385484 |
| C16 | H41 | 1.082183 |
| C17 | C19 | 1.386372 |
| C17 | H42 | 1.081760 |
| C18 | C19 | 1.385390 |
| C18 | H43 | 1.081594 |
| C20 | H45 | 1.094353 |
| C20 | C21 | 1.502702 |
| C20 | H44 | 1.092489 |
| C21 | C22 | 1.386971 |
| C21 | C23 | 1.392976 |
| C22 | C25 | 1.389418 |
| C22 | H46 | 1.083952 |
| C23 | H47 | 1.083244 |
| C23 | C26 | 1.380859 |
| C24 | C25 | 1.393070 |
| C24 | C26 | 1.397698 |
| C25 | H48 | 1.077464 |
| C26 | H49 | 1.084042 |
| C28 | C30 | 1.389309 |
| C28 | C29 | 1.490982 |
| C28 | C31 | 1.390504 |
| C30 | C32 | 1.378656 |
| C31 | C33 | 1.378356 |
| C32 | H52 | 1.081622 |
| C32 | C34 | 1.386260 |
| C33 | C34 | 1.387250 |
| C33 | H53 | 1.081705 |
| C34 | H54 | 1.081423 |
Solvation input
| CPCM Dielectric | -0.04024361Eh |
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 | -2014.66637337 | Eh |
| Nuclear Repulsion | 3288.58545011 | Eh |
| Electronic Energy | -5303.25182348 | Eh |
| One Electron Energy | -9297.00037540 | Eh |
| Two Electron Energy | 3993.74855192 | Eh |
| Potential Energy | -4022.31845371 | Eh |
| Kinetic Energy | 2007.65208034 | Eh |
| Virial Ratio | 2.00349378 | |
| Dispersion correction | -0.025345679 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.20223 | -23.42612 | -2.22389 |
| y | -18.40185 | 18.48425 | 0.08240 |
| z | -10.32401 | 8.97705 | -1.34696 |
| μ [Debye] | 6.61199 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66637337 | Eh |
| Final Single Point Energy | -2014.69171905 | |
| CPCM Dielectric | -0.04024361 | Eh |
| Nuclear Repulsion | 3288.58545011 | Eh |
| Dispersion correction | -0.025345679 | Eh |
Report data
This HTML file
