GENERAL INFO
| Title: | Flucycloxuron_E_CONF193_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344042 |
| 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 | 1.732363 |
| F2 | C30 | 1.334035 |
| F3 | C31 | 1.336242 |
| O4 | N7 | 1.364756 |
| O4 | C20 | 1.423145 |
| O5 | C27 | 1.214486 |
| O6 | C29 | 1.215560 |
| N7 | C13 | 1.272320 |
| N8 | C24 | 1.398213 |
| N8 | C27 | 1.346264 |
| N8 | H50 | 1.016183 |
| N9 | C29 | 1.359271 |
| N9 | C27 | 1.406003 |
| N9 | H51 | 1.012545 |
| C10 | C12 | 1.495349 |
| C10 | C11 | 1.510130 |
| C10 | C13 | 1.483010 |
| C10 | H35 | 1.084128 |
| C11 | C12 | 1.490673 |
| C11 | H36 | 1.083034 |
| C11 | H37 | 1.082522 |
| C12 | H39 | 1.081578 |
| C12 | H38 | 1.082432 |
| C13 | C14 | 1.481090 |
| C14 | C16 | 1.394277 |
| C14 | C15 | 1.392520 |
| C15 | C17 | 1.386255 |
| C15 | H40 | 1.082659 |
| C16 | H41 | 1.081850 |
| C16 | C18 | 1.384978 |
| C17 | H42 | 1.081641 |
| C17 | C19 | 1.385019 |
| C18 | C19 | 1.386546 |
| C18 | H43 | 1.081675 |
| C20 | H45 | 1.091200 |
| C20 | C21 | 1.501311 |
| C20 | H44 | 1.093641 |
| C21 | C23 | 1.391311 |
| C21 | C22 | 1.391191 |
| C22 | C25 | 1.382524 |
| C22 | H46 | 1.083584 |
| C23 | C26 | 1.387268 |
| C23 | H47 | 1.082994 |
| C24 | C26 | 1.395522 |
| C24 | C25 | 1.395691 |
| C25 | H48 | 1.083882 |
| C26 | H49 | 1.077346 |
| C28 | C29 | 1.491601 |
| C28 | C31 | 1.387193 |
| C28 | C30 | 1.388705 |
| C30 | C32 | 1.377984 |
| C31 | C33 | 1.378974 |
| C32 | H52 | 1.081657 |
| C32 | C34 | 1.387370 |
| C33 | H53 | 1.081572 |
| C33 | C34 | 1.386483 |
| C34 | H54 | 1.081396 |
Solvation input
| CPCM Dielectric | -0.03912615Eh |
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 | -2014.66471635 | Eh |
| Nuclear Repulsion | 3287.75341812 | Eh |
| Electronic Energy | -5302.41813448 | Eh |
| One Electron Energy | -9295.45078568 | Eh |
| Two Electron Energy | 3993.03265121 | Eh |
| Potential Energy | -4022.32168407 | Eh |
| Kinetic Energy | 2007.65696772 | Eh |
| Virial Ratio | 2.00349051 | |
| Dispersion correction | -0.025058276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -28.79686 | 31.07312 | 2.27626 |
| y | 14.90514 | -14.62649 | 0.27865 |
| z | -8.19893 | 7.80920 | -0.38973 |
| μ [Debye] | 5.91256 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66471635 | Eh |
| Final Single Point Energy | -2014.68977463 | |
| CPCM Dielectric | -0.03912615 | Eh |
| Nuclear Repulsion | 3287.75341812 | Eh |
| Dispersion correction | -0.025058276 | Eh |
Report data
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