GENERAL INFO
| Title: | Chlorfluazuron_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344183 |
| 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 | 1.721371 |
| Cl2 | C20 | 1.720130 |
| Cl3 | C23 | 1.716485 |
| F4 | C29 | 1.337412 |
| F5 | C29 | 1.339839 |
| F6 | C29 | 1.334808 |
| F7 | C30 | 1.333046 |
| F8 | C31 | 1.336582 |
| O9 | C16 | 1.363120 |
| O9 | C21 | 1.343739 |
| O10 | C26 | 1.212891 |
| O11 | C28 | 1.215000 |
| N12 | H37 | 1.016510 |
| N12 | C15 | 1.392166 |
| N12 | C26 | 1.350199 |
| N13 | H40 | 1.012432 |
| N13 | C28 | 1.361672 |
| N13 | C26 | 1.401260 |
| N14 | C27 | 1.327607 |
| N14 | C21 | 1.305466 |
| C15 | C17 | 1.393791 |
| C15 | C18 | 1.396040 |
| C16 | C19 | 1.384461 |
| C16 | C20 | 1.386052 |
| C17 | H35 | 1.077043 |
| C17 | C19 | 1.383643 |
| C18 | C20 | 1.379843 |
| C18 | H36 | 1.082645 |
| C21 | C23 | 1.397428 |
| C22 | C25 | 1.394058 |
| C22 | C27 | 1.381827 |
| C22 | C29 | 1.493844 |
| C23 | C25 | 1.374071 |
| C24 | C31 | 1.388375 |
| C24 | C28 | 1.490139 |
| C24 | C30 | 1.389449 |
| C25 | H38 | 1.082419 |
| C27 | H39 | 1.082459 |
| C30 | C32 | 1.378069 |
| C31 | C33 | 1.378753 |
| C32 | H41 | 1.081637 |
| C32 | C34 | 1.387170 |
| C33 | C34 | 1.386776 |
| C33 | H42 | 1.081474 |
| C34 | H43 | 1.081389 |
Solvation input
| CPCM Dielectric | -0.03413966Eh |
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 | -3037.59157254 | Eh |
| Nuclear Repulsion | 3873.07343239 | Eh |
| Electronic Energy | -6910.66500493 | Eh |
| One Electron Energy | -11889.91636375 | Eh |
| Two Electron Energy | 4979.25135882 | Eh |
| Potential Energy | -6067.15239837 | Eh |
| Kinetic Energy | 3029.56082583 | Eh |
| Virial Ratio | 2.00265080 | |
| Dispersion correction | -0.022461116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.71551 | -42.13040 | 3.58511 |
| y | -2.54588 | 1.93137 | -0.61451 |
| z | 1.39018 | -1.66192 | -0.27175 |
| μ [Debye] | 9.27129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59157254 | Eh |
| Final Single Point Energy | -3037.61403365 | |
| CPCM Dielectric | -0.03413966 | Eh |
| Nuclear Repulsion | 3873.07343239 | Eh |
| Dispersion correction | -0.022461116 | Eh |
Report data
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