GENERAL INFO
| Title: | Flucycloxuron_E_CONF43_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343955 |
| 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 | 1.731525 |
| F2 | C30 | 1.336336 |
| F3 | C31 | 1.334810 |
| O4 | C20 | 1.423296 |
| O4 | N7 | 1.364965 |
| O5 | C27 | 1.214158 |
| O6 | C29 | 1.214904 |
| N7 | C13 | 1.272210 |
| N8 | C24 | 1.398648 |
| N8 | H50 | 1.015802 |
| N8 | C27 | 1.345985 |
| N9 | H51 | 1.012711 |
| N9 | C27 | 1.405795 |
| N9 | C29 | 1.358437 |
| C10 | H35 | 1.083961 |
| C10 | C12 | 1.495509 |
| C10 | C11 | 1.510372 |
| C10 | C13 | 1.483628 |
| C11 | H37 | 1.082221 |
| C11 | H36 | 1.082873 |
| C11 | C12 | 1.490516 |
| C12 | H38 | 1.082170 |
| C12 | H39 | 1.081105 |
| C13 | C14 | 1.481489 |
| C14 | C16 | 1.393823 |
| C14 | C15 | 1.393455 |
| C15 | H40 | 1.082324 |
| C15 | C17 | 1.385188 |
| C16 | C18 | 1.385113 |
| C16 | H41 | 1.081119 |
| C17 | C19 | 1.384965 |
| C17 | H42 | 1.081359 |
| C18 | H43 | 1.081432 |
| C18 | C19 | 1.385830 |
| C20 | H45 | 1.093248 |
| C20 | C21 | 1.499921 |
| C20 | H44 | 1.091076 |
| C21 | C22 | 1.388617 |
| C21 | C23 | 1.392332 |
| C22 | C25 | 1.388264 |
| C22 | H46 | 1.083341 |
| C23 | H47 | 1.083671 |
| C23 | C26 | 1.381091 |
| C24 | C25 | 1.394269 |
| C24 | C26 | 1.397290 |
| C25 | H48 | 1.077368 |
| C26 | H49 | 1.083852 |
| C28 | C30 | 1.386143 |
| C28 | C29 | 1.492732 |
| C28 | C31 | 1.387249 |
| C30 | C32 | 1.378997 |
| C31 | C33 | 1.378072 |
| C32 | C34 | 1.386795 |
| C32 | H52 | 1.081609 |
| C33 | H53 | 1.081602 |
| C33 | C34 | 1.387715 |
| C34 | H54 | 1.081360 |
Solvation input
| CPCM Dielectric | -0.03962377Eh |
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 | -2014.66545315 | Eh |
| Nuclear Repulsion | 3294.11033243 | Eh |
| Electronic Energy | -5308.77578559 | Eh |
| One Electron Energy | -9308.29267183 | Eh |
| Two Electron Energy | 3999.51688625 | Eh |
| Potential Energy | -4022.33828209 | Eh |
| Kinetic Energy | 2007.67282894 | Eh |
| Virial Ratio | 2.00348295 | |
| Dispersion correction | -0.025097380 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.56247 | 23.98294 | 2.42047 |
| y | -0.69150 | 0.20496 | -0.48654 |
| z | 13.82667 | -13.17203 | 0.65464 |
| μ [Debye] | 6.49226 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66545315 | Eh |
| Final Single Point Energy | -2014.69055053 | |
| CPCM Dielectric | -0.03962377 | Eh |
| Nuclear Repulsion | 3294.11033243 | Eh |
| Dispersion correction | -0.025097380 | Eh |
Report data
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