GENERAL INFO
| Title: | Chlorfluazuron_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344184 |
| 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 | 1.720798 |
| Cl2 | C20 | 1.719993 |
| Cl3 | C23 | 1.716598 |
| F4 | C29 | 1.339666 |
| F5 | C29 | 1.336171 |
| F6 | C29 | 1.335807 |
| F7 | C30 | 1.333413 |
| F8 | C31 | 1.336419 |
| O9 | C21 | 1.344912 |
| O9 | C16 | 1.362710 |
| O10 | C26 | 1.212957 |
| O11 | C28 | 1.214951 |
| N12 | C26 | 1.349946 |
| N12 | C15 | 1.392466 |
| N12 | H37 | 1.016786 |
| N13 | C26 | 1.401869 |
| N13 | H40 | 1.012865 |
| N13 | C28 | 1.361305 |
| N14 | C27 | 1.326497 |
| N14 | C21 | 1.306119 |
| C15 | C17 | 1.392875 |
| C15 | C18 | 1.396560 |
| C16 | C19 | 1.383608 |
| C16 | C20 | 1.387796 |
| C17 | H35 | 1.076993 |
| C17 | C19 | 1.385613 |
| C18 | C20 | 1.378180 |
| C18 | H36 | 1.082777 |
| C21 | C23 | 1.396358 |
| C22 | C27 | 1.383382 |
| C22 | C29 | 1.494545 |
| C22 | C25 | 1.392567 |
| C23 | C25 | 1.375502 |
| C24 | C30 | 1.388338 |
| C24 | C31 | 1.387313 |
| C24 | C28 | 1.490741 |
| C25 | H38 | 1.082058 |
| C27 | H39 | 1.082948 |
| C30 | C32 | 1.378092 |
| C31 | C33 | 1.378915 |
| C32 | C34 | 1.387079 |
| C32 | H41 | 1.081483 |
| C33 | H42 | 1.081495 |
| C33 | C34 | 1.386876 |
| C34 | H43 | 1.081391 |
Solvation input
| CPCM Dielectric | -0.03411808Eh |
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 | -3037.59102481 | Eh |
| Nuclear Repulsion | 3874.31623071 | Eh |
| Electronic Energy | -6911.90725552 | Eh |
| One Electron Energy | -11892.32871043 | Eh |
| Two Electron Energy | 4980.42145492 | Eh |
| Potential Energy | -6067.14545258 | Eh |
| Kinetic Energy | 3029.55442776 | Eh |
| Virial Ratio | 2.00265273 | |
| Dispersion correction | -0.022468489 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 45.40334 | -41.93511 | 3.46823 |
| y | -2.62871 | 2.08703 | -0.54168 |
| z | 0.70956 | -1.40510 | -0.69555 |
| μ [Debye] | 9.09589 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -3037.59102481 | Eh |
| Final Single Point Energy | -3037.6134933 | |
| CPCM Dielectric | -0.03411808 | Eh |
| Nuclear Repulsion | 3874.31623071 | Eh |
| Dispersion correction | -0.022468489 | Eh |
Report data
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