GENERAL INFO
| Title: | Chlorfluazuron_CONF20_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344190 |
| 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 | 1.721451 |
| Cl2 | C20 | 1.720260 |
| Cl3 | C23 | 1.716270 |
| F4 | C29 | 1.338811 |
| F5 | C29 | 1.333768 |
| F6 | C29 | 1.339394 |
| F7 | C30 | 1.334076 |
| F8 | C31 | 1.336204 |
| O9 | C16 | 1.362956 |
| O9 | C21 | 1.342815 |
| O10 | C26 | 1.212895 |
| O11 | C28 | 1.214493 |
| N12 | C26 | 1.350611 |
| N12 | C15 | 1.393018 |
| N12 | H37 | 1.016224 |
| N13 | C26 | 1.401689 |
| N13 | H40 | 1.012678 |
| N13 | C28 | 1.361265 |
| N14 | C27 | 1.329000 |
| N14 | C21 | 1.304984 |
| C15 | C17 | 1.394012 |
| C15 | C18 | 1.396594 |
| C16 | C19 | 1.384138 |
| C16 | C20 | 1.386361 |
| C17 | H35 | 1.077033 |
| C17 | C19 | 1.384082 |
| C18 | C20 | 1.379837 |
| C18 | H36 | 1.082799 |
| C21 | C23 | 1.398532 |
| C22 | C25 | 1.394838 |
| C22 | C27 | 1.381342 |
| C22 | C29 | 1.494130 |
| C23 | C25 | 1.373073 |
| C24 | C31 | 1.387612 |
| C24 | C28 | 1.492579 |
| C24 | C30 | 1.388834 |
| C25 | H38 | 1.082741 |
| C27 | H39 | 1.082332 |
| C30 | C32 | 1.378190 |
| C31 | C33 | 1.379026 |
| C32 | H41 | 1.081551 |
| C32 | C34 | 1.387315 |
| C33 | H42 | 1.081660 |
| C33 | C34 | 1.386488 |
| C34 | H43 | 1.081398 |
Solvation input
| CPCM Dielectric | -0.03423090Eh |
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 | -3037.59153246 | Eh |
| Nuclear Repulsion | 3865.51620829 | Eh |
| Electronic Energy | -6903.10774075 | Eh |
| One Electron Energy | -11874.75363882 | Eh |
| Two Electron Energy | 4971.64589807 | Eh |
| Potential Energy | -6067.13050111 | Eh |
| Kinetic Energy | 3029.53896865 | Eh |
| Virial Ratio | 2.00265802 | |
| Dispersion correction | -0.022439386 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.16405 | -42.57737 | 3.58668 |
| y | -2.44378 | 2.03776 | -0.40603 |
| z | 1.37484 | -1.61062 | -0.23578 |
| μ [Debye] | 9.19441 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59153246 | Eh |
| Final Single Point Energy | -3037.61397184 | |
| CPCM Dielectric | -0.0342309 | Eh |
| Nuclear Repulsion | 3865.51620829 | Eh |
| Dispersion correction | -0.022439386 | Eh |
Report data
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