GENERAL INFO
| Title: | Chlorfluazuron_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344195 |
| 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 | 1.721156 |
| Cl2 | C20 | 1.720005 |
| Cl3 | C23 | 1.716766 |
| F4 | C29 | 1.339858 |
| F5 | C29 | 1.334158 |
| F6 | C29 | 1.338283 |
| F7 | C30 | 1.333449 |
| F8 | C31 | 1.336246 |
| O9 | C16 | 1.363749 |
| O9 | C21 | 1.343369 |
| O10 | C26 | 1.212502 |
| O11 | C28 | 1.214694 |
| N12 | C15 | 1.394801 |
| N12 | H37 | 1.016398 |
| N12 | C26 | 1.350734 |
| N13 | H40 | 1.012728 |
| N13 | C26 | 1.402182 |
| N13 | C28 | 1.362181 |
| N14 | C27 | 1.328395 |
| N14 | C21 | 1.304725 |
| C15 | C18 | 1.394594 |
| C15 | C17 | 1.393504 |
| C16 | C19 | 1.385705 |
| C16 | C20 | 1.386238 |
| C17 | H35 | 1.077556 |
| C17 | C19 | 1.383782 |
| C18 | C20 | 1.380764 |
| C18 | H36 | 1.082841 |
| C21 | C23 | 1.398772 |
| C22 | C25 | 1.394658 |
| C22 | C27 | 1.381634 |
| C22 | C29 | 1.494347 |
| C23 | C25 | 1.374042 |
| C24 | C28 | 1.492091 |
| C24 | C31 | 1.388732 |
| C24 | C30 | 1.389903 |
| C25 | H38 | 1.082760 |
| C27 | H39 | 1.082121 |
| C30 | C32 | 1.378086 |
| C31 | C33 | 1.378945 |
| C32 | C34 | 1.387003 |
| C32 | H41 | 1.081686 |
| C33 | H42 | 1.081586 |
| C33 | C34 | 1.386216 |
| C34 | H43 | 1.081381 |
Solvation input
| CPCM Dielectric | -0.03472693Eh |
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 | -3037.59135876 | Eh |
| Nuclear Repulsion | 3867.00502219 | Eh |
| Electronic Energy | -6904.59638095 | Eh |
| One Electron Energy | -11877.78534578 | Eh |
| Two Electron Energy | 4973.18896483 | Eh |
| Potential Energy | -6067.11665016 | Eh |
| Kinetic Energy | 3029.52529140 | Eh |
| Virial Ratio | 2.00266249 | |
| Dispersion correction | -0.022436944 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.91335 | -42.36657 | 3.54678 |
| y | -3.28756 | 2.81503 | -0.47253 |
| z | 0.34875 | -0.69102 | -0.34227 |
| μ [Debye] | 9.13638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59135876 | Eh |
| Final Single Point Energy | -3037.6137957 | |
| CPCM Dielectric | -0.03472693 | Eh |
| Nuclear Repulsion | 3867.00502219 | Eh |
| Dispersion correction | -0.022436944 | Eh |
Report data
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