GENERAL INFO
| Title: | Flucycloxuron_E_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344055 |
| 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 | 1.731653 |
| F2 | C30 | 1.336281 |
| F3 | C31 | 1.333367 |
| O4 | N7 | 1.370979 |
| O4 | C20 | 1.416643 |
| O5 | C27 | 1.214591 |
| O6 | C29 | 1.215017 |
| N7 | C13 | 1.272238 |
| N8 | C24 | 1.399574 |
| N8 | H50 | 1.015553 |
| N8 | C27 | 1.345750 |
| N9 | H51 | 1.012522 |
| N9 | C27 | 1.405605 |
| N9 | C29 | 1.360338 |
| C10 | C11 | 1.495934 |
| C10 | H35 | 1.083993 |
| C10 | C12 | 1.511863 |
| C10 | C13 | 1.483219 |
| C11 | H36 | 1.081578 |
| C11 | C12 | 1.490328 |
| C11 | H37 | 1.082318 |
| C12 | H39 | 1.083299 |
| C12 | H38 | 1.082573 |
| C13 | C14 | 1.480765 |
| C14 | C16 | 1.393817 |
| C14 | C15 | 1.393515 |
| C15 | H40 | 1.082589 |
| C15 | C17 | 1.385394 |
| C16 | C18 | 1.385470 |
| C16 | H41 | 1.081532 |
| C17 | H42 | 1.081602 |
| C17 | C19 | 1.385299 |
| C18 | H43 | 1.081716 |
| C18 | C19 | 1.386289 |
| C20 | H45 | 1.092258 |
| C20 | H44 | 1.095032 |
| C20 | C21 | 1.503077 |
| C21 | C23 | 1.390409 |
| C21 | C22 | 1.389119 |
| C22 | H46 | 1.083631 |
| C22 | C25 | 1.383774 |
| C23 | C26 | 1.386052 |
| C23 | H47 | 1.083776 |
| C24 | C26 | 1.396240 |
| C24 | C25 | 1.395120 |
| C25 | H48 | 1.083951 |
| C26 | H49 | 1.077315 |
| C28 | C29 | 1.492222 |
| C28 | C30 | 1.387844 |
| C28 | C31 | 1.388906 |
| C30 | C32 | 1.378748 |
| C31 | C33 | 1.378406 |
| C32 | H52 | 1.081625 |
| C32 | C34 | 1.386596 |
| C33 | C34 | 1.387030 |
| C33 | H53 | 1.081566 |
| C34 | H54 | 1.081371 |
Solvation input
| CPCM Dielectric | -0.03949016Eh |
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 | -2014.66493295 | Eh |
| Nuclear Repulsion | 3342.27934908 | Eh |
| Electronic Energy | -5356.94428203 | Eh |
| One Electron Energy | -9404.63487576 | Eh |
| Two Electron Energy | 4047.69059373 | Eh |
| Potential Energy | -4022.31534081 | Eh |
| Kinetic Energy | 2007.65040786 | Eh |
| Virial Ratio | 2.00349390 | |
| Dispersion correction | -0.025944243 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.03698 | 17.73635 | 2.69937 |
| y | -3.04506 | 2.23367 | -0.81139 |
| z | -17.80080 | 17.36993 | -0.43086 |
| μ [Debye] | 7.24773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66493295 | Eh |
| Final Single Point Energy | -2014.69087719 | |
| CPCM Dielectric | -0.03949016 | Eh |
| Nuclear Repulsion | 3342.27934908 | Eh |
| Dispersion correction | -0.025944243 | Eh |
Report data
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