GENERAL INFO
| Title: | Chlorfluazuron_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344188 |
| 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 | 1.721999 |
| Cl2 | C20 | 1.720214 |
| Cl3 | C23 | 1.716529 |
| F4 | C29 | 1.340697 |
| F5 | C29 | 1.337604 |
| F6 | C29 | 1.334703 |
| F7 | C30 | 1.333410 |
| F8 | C31 | 1.336469 |
| O9 | C16 | 1.363691 |
| O9 | C21 | 1.342812 |
| O10 | C26 | 1.213095 |
| O11 | C28 | 1.214711 |
| N12 | C15 | 1.393583 |
| N12 | H37 | 1.016321 |
| N12 | C26 | 1.351071 |
| N13 | H40 | 1.012305 |
| N13 | C26 | 1.402157 |
| N13 | C28 | 1.362025 |
| N14 | C27 | 1.327160 |
| N14 | C21 | 1.305176 |
| C15 | C18 | 1.395843 |
| C15 | C17 | 1.394147 |
| C16 | C19 | 1.385530 |
| C16 | C20 | 1.386486 |
| C17 | H35 | 1.077004 |
| C17 | C19 | 1.383724 |
| C18 | C20 | 1.380810 |
| C18 | H36 | 1.082510 |
| C21 | C23 | 1.398188 |
| C22 | C25 | 1.394093 |
| C22 | C29 | 1.493772 |
| C22 | C27 | 1.381986 |
| C23 | C25 | 1.374056 |
| C24 | C30 | 1.390470 |
| C24 | C28 | 1.492019 |
| C24 | C31 | 1.388771 |
| C25 | H38 | 1.082599 |
| C27 | H39 | 1.082225 |
| C30 | C32 | 1.378094 |
| C31 | C33 | 1.378870 |
| C32 | H41 | 1.081632 |
| C32 | C34 | 1.386991 |
| C33 | H42 | 1.081650 |
| C33 | C34 | 1.386118 |
| C34 | H43 | 1.081400 |
Solvation input
| CPCM Dielectric | -0.03414094Eh |
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 | -3037.59066567 | Eh |
| Nuclear Repulsion | 3867.55788209 | Eh |
| Electronic Energy | -6905.14854777 | Eh |
| One Electron Energy | -11878.86286763 | Eh |
| Two Electron Energy | 4973.71431986 | Eh |
| Potential Energy | -6067.12160035 | Eh |
| Kinetic Energy | 3029.53093468 | Eh |
| Virial Ratio | 2.00266039 | |
| Dispersion correction | -0.022401990 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.07772 | -42.46999 | 3.60773 |
| y | -2.54422 | 2.24307 | -0.30115 |
| z | 0.93400 | -1.01779 | -0.08378 |
| μ [Debye] | 9.20447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59066567 | Eh |
| Final Single Point Energy | -3037.61306766 | |
| CPCM Dielectric | -0.03414094 | Eh |
| Nuclear Repulsion | 3867.55788209 | Eh |
| Dispersion correction | -0.022401990 | Eh |
Report data
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