GENERAL INFO
| Title: | Chlorfluazuron_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344181 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H9Cl3F5N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.719968 |
| Cl2 | C20 | 1.721259 |
| Cl3 | C23 | 1.716585 |
| F4 | C29 | 1.339967 |
| F5 | C29 | 1.334477 |
| F6 | C29 | 1.337592 |
| F7 | C30 | 1.336333 |
| F8 | C31 | 1.334116 |
| O9 | C16 | 1.364418 |
| O9 | C21 | 1.343212 |
| O10 | C26 | 1.212471 |
| O11 | C28 | 1.214987 |
| N12 | H37 | 1.017087 |
| N12 | C15 | 1.392095 |
| N12 | C26 | 1.350737 |
| N13 | H40 | 1.013283 |
| N13 | C26 | 1.403323 |
| N13 | C28 | 1.360721 |
| N14 | C27 | 1.327077 |
| N14 | C21 | 1.305858 |
| C15 | C18 | 1.393501 |
| C15 | C17 | 1.396616 |
| C16 | C20 | 1.382946 |
| C16 | C19 | 1.386747 |
| C17 | C19 | 1.378660 |
| C17 | H35 | 1.083004 |
| C18 | H36 | 1.076993 |
| C18 | C20 | 1.384769 |
| C21 | C23 | 1.397440 |
| C22 | C25 | 1.393951 |
| C22 | C27 | 1.381566 |
| C22 | C29 | 1.493395 |
| C23 | C25 | 1.374433 |
| C24 | C28 | 1.491595 |
| C24 | C31 | 1.388542 |
| C24 | C30 | 1.387233 |
| C25 | H38 | 1.082448 |
| C27 | H39 | 1.082550 |
| C30 | C32 | 1.379098 |
| C31 | C33 | 1.377894 |
| C32 | C34 | 1.386625 |
| C32 | H41 | 1.081629 |
| C33 | H42 | 1.081588 |
| C33 | C34 | 1.387379 |
| C34 | H43 | 1.081325 |
Solvation input
| CPCM Dielectric | -0.03402201Eh |
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 | -3037.59131576 | Eh |
| Nuclear Repulsion | 3876.31550002 | Eh |
| Electronic Energy | -6913.90681578 | Eh |
| One Electron Energy | -11896.34779774 | Eh |
| Two Electron Energy | 4982.44098195 | Eh |
| Potential Energy | -6067.14677882 | Eh |
| Kinetic Energy | 3029.55546306 | Eh |
| Virial Ratio | 2.00265249 | |
| Dispersion correction | -0.022500782 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.39541 | -41.88671 | 3.50870 |
| y | -2.10297 | 1.22700 | -0.87597 |
| z | -1.66190 | 1.82506 | 0.16316 |
| μ [Debye] | 9.20149 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59131576 | Eh |
| Final Single Point Energy | -3037.61381655 | |
| CPCM Dielectric | -0.03402201 | Eh |
| Nuclear Repulsion | 3876.31550002 | Eh |
| Dispersion correction | -0.022500782 | Eh |
Report data
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