GENERAL INFO
| Title: | Flucycloxuron_E_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343951 |
| 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 | 1.731720 |
| F2 | C30 | 1.334002 |
| F3 | C31 | 1.336606 |
| O4 | C20 | 1.414844 |
| O4 | N7 | 1.369725 |
| O5 | C27 | 1.214837 |
| O6 | C29 | 1.215400 |
| N7 | C13 | 1.272102 |
| N8 | C24 | 1.398605 |
| N8 | C27 | 1.345237 |
| N8 | H50 | 1.015648 |
| N9 | C27 | 1.405586 |
| N9 | H51 | 1.012731 |
| N9 | C29 | 1.359617 |
| C10 | H35 | 1.084444 |
| C10 | C11 | 1.511726 |
| C10 | C12 | 1.495631 |
| C10 | C13 | 1.482124 |
| C11 | H36 | 1.083684 |
| C11 | H37 | 1.083042 |
| C11 | C12 | 1.491409 |
| C12 | H38 | 1.082778 |
| C12 | H39 | 1.082084 |
| C13 | C14 | 1.481538 |
| C14 | C16 | 1.393856 |
| C14 | C15 | 1.393027 |
| C15 | H40 | 1.082593 |
| C15 | C17 | 1.386206 |
| C16 | C18 | 1.385204 |
| C16 | H41 | 1.081673 |
| C17 | C19 | 1.385498 |
| C17 | H42 | 1.081736 |
| C18 | H43 | 1.081697 |
| C18 | C19 | 1.386441 |
| C20 | C21 | 1.502533 |
| C20 | H45 | 1.095109 |
| C20 | H44 | 1.092600 |
| C21 | C23 | 1.393150 |
| C21 | C22 | 1.386413 |
| C22 | C25 | 1.389173 |
| C22 | H46 | 1.083878 |
| C23 | H47 | 1.083439 |
| C23 | C26 | 1.380633 |
| C24 | C25 | 1.392613 |
| C24 | C26 | 1.398254 |
| C25 | H48 | 1.077374 |
| C26 | H49 | 1.084285 |
| C28 | C31 | 1.387511 |
| C28 | C29 | 1.491538 |
| C28 | C30 | 1.388451 |
| C30 | C32 | 1.378300 |
| C31 | C33 | 1.379025 |
| C32 | H52 | 1.081686 |
| C32 | C34 | 1.387460 |
| C33 | C34 | 1.386940 |
| C33 | H53 | 1.081693 |
| C34 | H54 | 1.081517 |
Solvation input
| CPCM Dielectric | -0.03987991Eh |
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 | -2014.66545794 | Eh |
| Nuclear Repulsion | 3323.35646427 | Eh |
| Electronic Energy | -5338.02192221 | Eh |
| One Electron Energy | -9366.61330929 | Eh |
| Two Electron Energy | 4028.59138709 | Eh |
| Potential Energy | -4022.31441640 | Eh |
| Kinetic Energy | 2007.64895846 | Eh |
| Virial Ratio | 2.00349488 | |
| Dispersion correction | -0.025676306 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.54191 | 21.94423 | 2.40232 |
| y | -0.40805 | -0.52831 | -0.93636 |
| z | 13.66569 | -12.96732 | 0.69837 |
| μ [Debye] | 6.78980 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66545794 | Eh |
| Final Single Point Energy | -2014.69113424 | |
| CPCM Dielectric | -0.03987991 | Eh |
| Nuclear Repulsion | 3323.35646427 | Eh |
| Dispersion correction | -0.025676306 | Eh |
Report data
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