GENERAL INFO
| Title: | Chlorfluazuron_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344194 |
| 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 | 1.719940 |
| Cl2 | C20 | 1.721509 |
| Cl3 | C23 | 1.716288 |
| F4 | C29 | 1.339686 |
| F5 | C29 | 1.335214 |
| F6 | C29 | 1.337840 |
| F7 | C30 | 1.336148 |
| F8 | C31 | 1.333930 |
| O9 | C16 | 1.363981 |
| O9 | C21 | 1.344244 |
| O10 | C26 | 1.212820 |
| O11 | C28 | 1.215048 |
| N12 | H37 | 1.017317 |
| N12 | C15 | 1.391911 |
| N12 | C26 | 1.350305 |
| N13 | H40 | 1.013070 |
| N13 | C26 | 1.403167 |
| N13 | C28 | 1.360972 |
| N14 | C27 | 1.327400 |
| N14 | C21 | 1.305475 |
| C15 | C18 | 1.393227 |
| C15 | C17 | 1.396942 |
| C16 | C20 | 1.383167 |
| C16 | C19 | 1.387047 |
| C17 | C19 | 1.378275 |
| C17 | H35 | 1.082984 |
| C18 | H36 | 1.077218 |
| C18 | C20 | 1.385340 |
| C21 | C23 | 1.397385 |
| C22 | C25 | 1.394382 |
| C22 | C27 | 1.381776 |
| C22 | C29 | 1.494532 |
| C23 | C25 | 1.374675 |
| C24 | C28 | 1.490933 |
| C24 | C31 | 1.388688 |
| C24 | C30 | 1.386833 |
| C25 | H38 | 1.082556 |
| C27 | H39 | 1.082492 |
| C30 | C32 | 1.379121 |
| C31 | C33 | 1.377741 |
| C32 | C34 | 1.386776 |
| C32 | H41 | 1.081593 |
| C33 | C34 | 1.387548 |
| C33 | H42 | 1.081635 |
| C34 | H43 | 1.081351 |
Solvation input
| CPCM Dielectric | -0.03402640Eh |
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 | -3037.59102908 | Eh |
| Nuclear Repulsion | 3879.00455911 | Eh |
| Electronic Energy | -6916.59558820 | Eh |
| One Electron Energy | -11901.72243950 | Eh |
| Two Electron Energy | 4985.12685130 | Eh |
| Potential Energy | -6067.14079614 | Eh |
| Kinetic Energy | 3029.54976705 | Eh |
| Virial Ratio | 2.00265428 | |
| Dispersion correction | -0.022505990 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.11607 | -41.62858 | 3.48749 |
| y | -2.14592 | 1.16290 | -0.98303 |
| z | -1.74277 | 1.89324 | 0.15047 |
| μ [Debye] | 9.21786 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59102908 | Eh |
| Final Single Point Energy | -3037.61353507 | |
| CPCM Dielectric | -0.0340264 | Eh |
| Nuclear Repulsion | 3879.00455911 | Eh |
| Dispersion correction | -0.022505990 | Eh |
Report data
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