GENERAL INFO
| Title: | Flucycloxuron_E_CONF248_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344022 |
| 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 | 1.731711 |
| F2 | C30 | 1.334301 |
| F3 | C31 | 1.336723 |
| O4 | C20 | 1.413415 |
| O4 | N7 | 1.368351 |
| O5 | C27 | 1.214563 |
| O6 | C29 | 1.214220 |
| N7 | C13 | 1.271973 |
| N8 | C24 | 1.399743 |
| N8 | C27 | 1.346006 |
| N8 | H50 | 1.015091 |
| N9 | C27 | 1.404712 |
| N9 | H51 | 1.012531 |
| N9 | C29 | 1.360058 |
| C10 | H35 | 1.083664 |
| C10 | C11 | 1.497026 |
| C10 | C12 | 1.511568 |
| C10 | C13 | 1.483170 |
| C11 | H36 | 1.081641 |
| C11 | H37 | 1.082326 |
| C11 | C12 | 1.490759 |
| C12 | H39 | 1.082808 |
| C12 | H38 | 1.082324 |
| C13 | C14 | 1.482001 |
| C14 | C15 | 1.393954 |
| C14 | C16 | 1.393282 |
| C15 | H40 | 1.081671 |
| C15 | C17 | 1.385124 |
| C16 | H41 | 1.082816 |
| C16 | C18 | 1.385793 |
| C17 | H42 | 1.081774 |
| C17 | C19 | 1.386412 |
| C18 | H43 | 1.081654 |
| C18 | C19 | 1.385283 |
| C20 | C21 | 1.503486 |
| C20 | H45 | 1.095318 |
| C20 | H44 | 1.092710 |
| C21 | C22 | 1.392238 |
| C21 | C23 | 1.387654 |
| C22 | H46 | 1.083152 |
| C22 | C25 | 1.381712 |
| C23 | C26 | 1.388219 |
| C23 | H47 | 1.084179 |
| C24 | C26 | 1.393534 |
| C24 | C25 | 1.397369 |
| C25 | H48 | 1.084341 |
| C26 | H49 | 1.077484 |
| C28 | C29 | 1.493422 |
| C28 | C30 | 1.387517 |
| C28 | C31 | 1.386546 |
| C30 | C32 | 1.378543 |
| C31 | C33 | 1.378487 |
| C32 | H52 | 1.081662 |
| C32 | C34 | 1.387196 |
| C33 | C34 | 1.386850 |
| C33 | H53 | 1.081476 |
| C34 | H54 | 1.081380 |
Solvation input
| CPCM Dielectric | -0.04071880Eh |
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 | -2014.66490164 | Eh |
| Nuclear Repulsion | 3269.95277461 | Eh |
| Electronic Energy | -5284.61767625 | Eh |
| One Electron Energy | -9259.77574028 | Eh |
| Two Electron Energy | 3975.15806403 | Eh |
| Potential Energy | -4022.31224446 | Eh |
| Kinetic Energy | 2007.64734282 | Eh |
| Virial Ratio | 2.00349541 | |
| Dispersion correction | -0.025001355 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.70563 | 23.86505 | 2.15943 |
| y | -3.11980 | 2.28293 | -0.83687 |
| z | 13.89234 | -13.19954 | 0.69280 |
| μ [Debye] | 6.14434 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66490164 | Eh |
| Final Single Point Energy | -2014.68990299 | |
| CPCM Dielectric | -0.0407188 | Eh |
| Nuclear Repulsion | 3269.95277461 | Eh |
| Dispersion correction | -0.025001355 | Eh |
Report data
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