GENERAL INFO
| Title: | Flucycloxuron_Z_CONF116_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343804 |
| 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 | 1.731933 |
| F2 | C30 | 1.336519 |
| F3 | C31 | 1.333600 |
| O4 | N7 | 1.363824 |
| O4 | C20 | 1.417152 |
| O5 | C27 | 1.214663 |
| O6 | C29 | 1.215511 |
| N7 | C13 | 1.275195 |
| N8 | C24 | 1.398955 |
| N8 | H50 | 1.015487 |
| N8 | C27 | 1.345516 |
| N9 | H51 | 1.013369 |
| N9 | C29 | 1.360345 |
| N9 | C27 | 1.405212 |
| C10 | C13 | 1.486256 |
| C10 | H35 | 1.085678 |
| C10 | C11 | 1.496512 |
| C10 | C12 | 1.504092 |
| C11 | H37 | 1.082311 |
| C11 | C12 | 1.492834 |
| C11 | H36 | 1.082871 |
| C12 | H39 | 1.083160 |
| C12 | H38 | 1.082397 |
| C13 | C14 | 1.476498 |
| C14 | C16 | 1.393682 |
| C14 | C15 | 1.394922 |
| C15 | C17 | 1.384445 |
| C15 | H40 | 1.082018 |
| C16 | C18 | 1.385492 |
| C16 | H41 | 1.082283 |
| C17 | C19 | 1.386464 |
| C17 | H42 | 1.081731 |
| C18 | H43 | 1.081639 |
| C18 | C19 | 1.385818 |
| C20 | H44 | 1.094742 |
| C20 | C21 | 1.502175 |
| C20 | H45 | 1.092371 |
| C21 | C23 | 1.386235 |
| C21 | C22 | 1.393020 |
| C22 | H46 | 1.083419 |
| C22 | C25 | 1.380414 |
| C23 | C26 | 1.389468 |
| C23 | H47 | 1.083799 |
| C24 | C25 | 1.398114 |
| C24 | C26 | 1.392739 |
| C25 | H48 | 1.084117 |
| C26 | H49 | 1.077239 |
| C28 | C31 | 1.389017 |
| C28 | C30 | 1.388122 |
| C28 | C29 | 1.491542 |
| C30 | C32 | 1.378883 |
| C31 | C33 | 1.378239 |
| C32 | H52 | 1.081595 |
| C32 | C34 | 1.386618 |
| C33 | C34 | 1.387254 |
| C33 | H53 | 1.081625 |
| C34 | H54 | 1.081381 |
Solvation input
| CPCM Dielectric | -0.04032433Eh |
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 | -2014.66612915 | Eh |
| Nuclear Repulsion | 3323.73978763 | Eh |
| Electronic Energy | -5338.40591679 | Eh |
| One Electron Energy | -9367.35984266 | Eh |
| Two Electron Energy | 4028.95392587 | Eh |
| Potential Energy | -4022.32176757 | Eh |
| Kinetic Energy | 2007.65563841 | Eh |
| Virial Ratio | 2.00349188 | |
| Dispersion correction | -0.025696753 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.68785 | -24.69466 | -2.00681 |
| y | -21.59351 | 21.55348 | -0.04002 |
| z | 5.78026 | -4.48193 | 1.29833 |
| μ [Debye] | 6.07620 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66612915 | Eh |
| Final Single Point Energy | -2014.69182591 | |
| CPCM Dielectric | -0.04032433 | Eh |
| Nuclear Repulsion | 3323.73978763 | Eh |
| Dispersion correction | -0.025696753 | Eh |
Report data
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