GENERAL INFO
| Title: | Flucycloxuron_E_CONF100_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344062 |
| 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 | 1.731452 |
| F2 | C30 | 1.336005 |
| F3 | C31 | 1.333991 |
| O4 | C20 | 1.415893 |
| O4 | N7 | 1.370922 |
| O5 | C27 | 1.214489 |
| O6 | C29 | 1.215552 |
| N7 | C13 | 1.272319 |
| N8 | C24 | 1.398815 |
| N8 | C27 | 1.344847 |
| N8 | H50 | 1.015780 |
| N9 | C29 | 1.359651 |
| N9 | C27 | 1.406765 |
| N9 | H51 | 1.012257 |
| C10 | H35 | 1.083879 |
| C10 | C11 | 1.512449 |
| C10 | C12 | 1.496075 |
| C10 | C13 | 1.483094 |
| C11 | H36 | 1.083089 |
| C11 | H37 | 1.082399 |
| C11 | C12 | 1.490303 |
| C12 | H38 | 1.082205 |
| C12 | H39 | 1.081523 |
| C13 | C14 | 1.480781 |
| C14 | C15 | 1.393763 |
| C14 | C16 | 1.393280 |
| C15 | C17 | 1.385222 |
| C15 | H40 | 1.081543 |
| C16 | H41 | 1.082624 |
| C16 | C18 | 1.385811 |
| C17 | H42 | 1.081728 |
| C17 | C19 | 1.386247 |
| C18 | C19 | 1.385343 |
| C18 | H43 | 1.081652 |
| C20 | C21 | 1.503008 |
| C20 | H45 | 1.094754 |
| C20 | H44 | 1.092469 |
| C21 | C23 | 1.393241 |
| C21 | C22 | 1.386612 |
| C22 | C25 | 1.389968 |
| C22 | H46 | 1.083865 |
| C23 | H47 | 1.083369 |
| C23 | C26 | 1.379876 |
| C24 | C26 | 1.398306 |
| C24 | C25 | 1.392662 |
| C25 | H48 | 1.077641 |
| C26 | H49 | 1.084116 |
| C28 | C30 | 1.387661 |
| C28 | C29 | 1.492329 |
| C28 | C31 | 1.388874 |
| C30 | C32 | 1.378802 |
| C31 | C33 | 1.378377 |
| C32 | C34 | 1.386310 |
| C32 | H52 | 1.081577 |
| C33 | H53 | 1.081573 |
| C33 | C34 | 1.387178 |
| C34 | H54 | 1.081306 |
Solvation input
| CPCM Dielectric | -0.03963153Eh |
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 | -2014.66520163 | Eh |
| Nuclear Repulsion | 3337.53336214 | Eh |
| Electronic Energy | -5352.19856377 | Eh |
| One Electron Energy | -9394.94549146 | Eh |
| Two Electron Energy | 4042.74692769 | Eh |
| Potential Energy | -4022.31709609 | Eh |
| Kinetic Energy | 2007.65189446 | Eh |
| Virial Ratio | 2.00349329 | |
| Dispersion correction | -0.025833064 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.46702 | 23.86137 | 2.39435 |
| y | 0.13980 | -1.07153 | -0.93173 |
| z | 14.39824 | -13.85089 | 0.54735 |
| μ [Debye] | 6.67707 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66520163 | Eh |
| Final Single Point Energy | -2014.69103469 | |
| CPCM Dielectric | -0.03963153 | Eh |
| Nuclear Repulsion | 3337.53336214 | Eh |
| Dispersion correction | -0.025833064 | Eh |
Report data
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