GENERAL INFO
| Title: | Flucycloxuron_E_CONF329_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343985 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C25H20ClF2N3O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.732038 |
| F2 | C30 | 1.336252 |
| F3 | C31 | 1.334027 |
| O4 | C20 | 1.418984 |
| O4 | N7 | 1.380898 |
| O5 | C27 | 1.214250 |
| O6 | C29 | 1.214832 |
| N7 | C13 | 1.272442 |
| N8 | C27 | 1.345913 |
| N8 | C24 | 1.399179 |
| N8 | H50 | 1.015396 |
| N9 | C29 | 1.359756 |
| N9 | C27 | 1.405966 |
| N9 | H51 | 1.012659 |
| C10 | C11 | 1.495290 |
| C10 | C12 | 1.511657 |
| C10 | H35 | 1.083108 |
| C10 | C13 | 1.481265 |
| C11 | C12 | 1.489636 |
| C11 | H37 | 1.081797 |
| C11 | H36 | 1.080647 |
| C12 | H38 | 1.081777 |
| C12 | H39 | 1.082450 |
| C13 | C14 | 1.480950 |
| C14 | C15 | 1.392887 |
| C14 | C16 | 1.392397 |
| C15 | C17 | 1.385889 |
| C15 | H40 | 1.082536 |
| C16 | C18 | 1.385566 |
| C16 | H41 | 1.081768 |
| C17 | C19 | 1.385545 |
| C17 | H42 | 1.081638 |
| C18 | C19 | 1.386221 |
| C18 | H43 | 1.081545 |
| C20 | C21 | 1.502303 |
| C20 | H44 | 1.095341 |
| C20 | H45 | 1.091828 |
| C21 | C22 | 1.386513 |
| C21 | C23 | 1.393428 |
| C22 | H46 | 1.083765 |
| C22 | C25 | 1.390354 |
| C23 | H47 | 1.083575 |
| C23 | C26 | 1.379787 |
| C24 | C25 | 1.392776 |
| C24 | C26 | 1.398503 |
| C25 | H48 | 1.077644 |
| C26 | H49 | 1.084010 |
| C28 | C29 | 1.492107 |
| C28 | C31 | 1.388463 |
| C28 | C30 | 1.387625 |
| C30 | C32 | 1.378863 |
| C31 | C33 | 1.378110 |
| C32 | H52 | 1.081369 |
| C32 | C34 | 1.386284 |
| C33 | H53 | 1.081428 |
| C33 | C34 | 1.386974 |
| C34 | H54 | 1.081297 |
Solvation input
| CPCM Dielectric | -0.03972306Eh |
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 | -2014.66202713 | Eh |
| Nuclear Repulsion | 3462.49791576 | Eh |
| Electronic Energy | -5477.15994288 | Eh |
| One Electron Energy | -9644.64006882 | Eh |
| Two Electron Energy | 4167.48012594 | Eh |
| Potential Energy | -4022.32763990 | Eh |
| Kinetic Energy | 2007.66561277 | Eh |
| Virial Ratio | 2.00348485 | |
| Dispersion correction | -0.028525164 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.75471 | 26.47566 | 2.72095 |
| y | 16.22064 | -16.42466 | -0.20403 |
| z | -10.29575 | 9.41175 | -0.88400 |
| μ [Debye] | 7.29041 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66202713 | Eh |
| Final Single Point Energy | -2014.69055229 | |
| CPCM Dielectric | -0.03972306 | Eh |
| Nuclear Repulsion | 3462.49791576 | Eh |
| Dispersion correction | -0.028525164 | Eh |
Report data
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