GENERAL INFO
| Title: | Chlorfluazuron_CONF27_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344185 |
| 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 | 1.720737 |
| Cl2 | C20 | 1.721362 |
| Cl3 | C23 | 1.716002 |
| F4 | C29 | 1.340097 |
| F5 | C29 | 1.339342 |
| F6 | C29 | 1.333932 |
| F7 | C30 | 1.333989 |
| F8 | C31 | 1.336627 |
| O9 | C16 | 1.363413 |
| O9 | C21 | 1.344815 |
| O10 | C26 | 1.212794 |
| O11 | C28 | 1.215434 |
| N12 | H37 | 1.017311 |
| N12 | C15 | 1.391672 |
| N12 | C26 | 1.350184 |
| N13 | C28 | 1.361217 |
| N13 | H40 | 1.012946 |
| N13 | C26 | 1.402580 |
| N14 | C27 | 1.328303 |
| N14 | C21 | 1.305432 |
| C15 | C18 | 1.393064 |
| C15 | C17 | 1.396663 |
| C16 | C19 | 1.387481 |
| C16 | C20 | 1.383295 |
| C17 | C19 | 1.377791 |
| C17 | H35 | 1.082611 |
| C18 | H36 | 1.077338 |
| C18 | C20 | 1.385238 |
| C21 | C23 | 1.397931 |
| C22 | C25 | 1.394474 |
| C22 | C27 | 1.381010 |
| C22 | C29 | 1.493303 |
| C23 | C25 | 1.373312 |
| C24 | C28 | 1.490115 |
| C24 | C30 | 1.389431 |
| C24 | C31 | 1.387042 |
| C25 | H38 | 1.082711 |
| C27 | H39 | 1.082501 |
| C30 | C32 | 1.377732 |
| C31 | C33 | 1.379195 |
| C32 | H41 | 1.081584 |
| C32 | C34 | 1.387339 |
| C33 | C34 | 1.386644 |
| C33 | H42 | 1.081501 |
| C34 | H43 | 1.081343 |
Solvation input
| CPCM Dielectric | -0.03411368Eh |
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 | -3037.59051593 | Eh |
| Nuclear Repulsion | 3886.97270203 | Eh |
| Electronic Energy | -6924.56321796 | Eh |
| One Electron Energy | -11917.64516581 | Eh |
| Two Electron Energy | 4993.08194785 | Eh |
| Potential Energy | -6067.14452537 | Eh |
| Kinetic Energy | 3029.55400944 | Eh |
| Virial Ratio | 2.00265270 | |
| Dispersion correction | -0.022542533 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 44.56342 | -41.12084 | 3.44259 |
| y | -1.00845 | -0.09906 | -1.10751 |
| z | -2.13214 | 1.78292 | -0.34923 |
| μ [Debye] | 9.23479 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59051593 | Eh |
| Final Single Point Energy | -3037.61305846 | |
| CPCM Dielectric | -0.03411368 | Eh |
| Nuclear Repulsion | 3886.97270203 | Eh |
| Dispersion correction | -0.022542533 | Eh |
Report data
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