GENERAL INFO
| Title: | Flucycloxuron_E_CONF355_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343964 |
| 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 | 1.732313 |
| F2 | C30 | 1.333815 |
| F3 | C31 | 1.336504 |
| O4 | C20 | 1.422068 |
| O4 | N7 | 1.378448 |
| O5 | C27 | 1.214160 |
| O6 | C29 | 1.215159 |
| N7 | C13 | 1.273155 |
| N8 | H50 | 1.015590 |
| N8 | C24 | 1.398012 |
| N8 | C27 | 1.345908 |
| N9 | C27 | 1.405692 |
| N9 | H51 | 1.012484 |
| N9 | C29 | 1.359838 |
| C10 | C12 | 1.506809 |
| C10 | C11 | 1.504758 |
| C10 | H35 | 1.083564 |
| C10 | C13 | 1.475686 |
| C11 | H37 | 1.082221 |
| C11 | C12 | 1.487074 |
| C11 | H36 | 1.082323 |
| C12 | H39 | 1.083064 |
| C12 | H38 | 1.082156 |
| C13 | C14 | 1.484027 |
| C14 | C16 | 1.391952 |
| C14 | C15 | 1.389630 |
| C15 | C17 | 1.387224 |
| C15 | H40 | 1.082687 |
| C16 | C18 | 1.385510 |
| C16 | H41 | 1.083184 |
| C17 | C19 | 1.385066 |
| C17 | H42 | 1.081641 |
| C18 | C19 | 1.386473 |
| C18 | H43 | 1.081778 |
| C20 | C21 | 1.500263 |
| C20 | H45 | 1.094376 |
| C20 | H44 | 1.091066 |
| C21 | C22 | 1.392091 |
| C21 | C23 | 1.389119 |
| C22 | C25 | 1.382283 |
| C22 | H46 | 1.083240 |
| C23 | C26 | 1.387378 |
| C23 | H47 | 1.083902 |
| C24 | C25 | 1.397164 |
| C24 | C26 | 1.394702 |
| C25 | H48 | 1.084098 |
| C26 | H49 | 1.077557 |
| C28 | C29 | 1.491999 |
| C28 | C31 | 1.387491 |
| C28 | C30 | 1.388320 |
| C30 | C32 | 1.378245 |
| C31 | C33 | 1.378583 |
| C32 | C34 | 1.387332 |
| C32 | H52 | 1.081647 |
| C33 | H53 | 1.081608 |
| C33 | C34 | 1.386754 |
| C34 | H54 | 1.081380 |
Solvation input
| CPCM Dielectric | -0.04089163Eh |
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 | -2014.66354501 | Eh |
| Nuclear Repulsion | 3436.06259547 | Eh |
| Electronic Energy | -5450.72614047 | Eh |
| One Electron Energy | -9591.77996920 | Eh |
| Two Electron Energy | 4141.05382873 | Eh |
| Potential Energy | -4022.32989242 | Eh |
| Kinetic Energy | 2007.66634741 | Eh |
| Virial Ratio | 2.00348524 | |
| Dispersion correction | -0.028002889 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -26.47680 | 28.98117 | 2.50437 |
| y | -4.23059 | 2.98960 | -1.24099 |
| z | 12.96133 | -11.98197 | 0.97936 |
| μ [Debye] | 7.52780 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66354501 | Eh |
| Final Single Point Energy | -2014.6915479 | |
| CPCM Dielectric | -0.04089163 | Eh |
| Nuclear Repulsion | 3436.06259547 | Eh |
| Dispersion correction | -0.028002889 | Eh |
Report data
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