GENERAL INFO
| Title: | Chlorfluazuron_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344187 |
| 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 | 1.719942 |
| Cl2 | C20 | 1.721398 |
| Cl3 | C23 | 1.716661 |
| F4 | C29 | 1.339929 |
| F5 | C29 | 1.337519 |
| F6 | C29 | 1.335968 |
| F7 | C30 | 1.336912 |
| F8 | C31 | 1.334641 |
| O9 | C16 | 1.364095 |
| O9 | C21 | 1.344447 |
| O10 | C26 | 1.212775 |
| O11 | C28 | 1.214615 |
| N12 | C26 | 1.349710 |
| N12 | H37 | 1.016481 |
| N12 | C15 | 1.392246 |
| N13 | C28 | 1.361633 |
| N13 | C26 | 1.401905 |
| N13 | H40 | 1.012231 |
| N14 | C27 | 1.325664 |
| N14 | C21 | 1.307065 |
| C15 | C18 | 1.392787 |
| C15 | C17 | 1.395403 |
| C16 | C19 | 1.386634 |
| C16 | C20 | 1.384534 |
| C17 | C19 | 1.378519 |
| C17 | H35 | 1.082353 |
| C18 | H36 | 1.077992 |
| C18 | C20 | 1.385073 |
| C21 | C23 | 1.396272 |
| C22 | C25 | 1.392125 |
| C22 | C27 | 1.383692 |
| C22 | C29 | 1.495076 |
| C23 | C25 | 1.376260 |
| C24 | C31 | 1.388852 |
| C24 | C30 | 1.387616 |
| C24 | C28 | 1.491110 |
| C25 | H38 | 1.082077 |
| C27 | H39 | 1.083063 |
| C30 | C32 | 1.378915 |
| C31 | C33 | 1.378406 |
| C32 | C34 | 1.387625 |
| C32 | H41 | 1.081897 |
| C33 | C34 | 1.388062 |
| C33 | H42 | 1.082243 |
| C34 | H43 | 1.081481 |
Solvation input
| CPCM Dielectric | -0.03456332Eh |
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 | -3037.59094252 | Eh |
| Nuclear Repulsion | 3876.78177377 | Eh |
| Electronic Energy | -6914.37271629 | Eh |
| One Electron Energy | -11897.27584279 | Eh |
| Two Electron Energy | 4982.90312650 | Eh |
| Potential Energy | -6067.12526365 | Eh |
| Kinetic Energy | 3029.53432113 | Eh |
| Virial Ratio | 2.00265936 | |
| Dispersion correction | -0.022541222 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.14553 | -41.73857 | 3.40696 |
| y | -1.64632 | 0.63768 | -1.00864 |
| z | -1.69391 | 1.54616 | -0.14775 |
| μ [Debye] | 9.03915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59094252 | Eh |
| Final Single Point Energy | -3037.61348375 | |
| CPCM Dielectric | -0.03456332 | Eh |
| Nuclear Repulsion | 3876.78177377 | Eh |
| Dispersion correction | -0.022541222 | Eh |
Report data
This HTML file
