GENERAL INFO
| Title: | Flucycloxuron_E_CONF137_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344052 |
| 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 | 1.731682 |
| F2 | C30 | 1.334176 |
| F3 | C31 | 1.337015 |
| O4 | N7 | 1.366744 |
| O4 | C20 | 1.421890 |
| O5 | C27 | 1.214389 |
| O6 | C29 | 1.214683 |
| N7 | C13 | 1.271545 |
| N8 | C24 | 1.398294 |
| N8 | C27 | 1.346464 |
| N8 | H50 | 1.015620 |
| N9 | C27 | 1.405162 |
| N9 | H51 | 1.012483 |
| N9 | C29 | 1.359688 |
| C10 | C13 | 1.485875 |
| C10 | H35 | 1.082582 |
| C10 | C12 | 1.507857 |
| C10 | C11 | 1.504078 |
| C11 | C12 | 1.486795 |
| C11 | H36 | 1.082652 |
| C11 | H37 | 1.082545 |
| C12 | H39 | 1.083011 |
| C12 | H38 | 1.082470 |
| C13 | C14 | 1.482601 |
| C14 | C15 | 1.392297 |
| C14 | C16 | 1.393872 |
| C15 | C17 | 1.386550 |
| C15 | H40 | 1.083128 |
| C16 | H41 | 1.081836 |
| C16 | C18 | 1.384754 |
| C17 | C19 | 1.384967 |
| C17 | H42 | 1.081646 |
| C18 | C19 | 1.386625 |
| C18 | H43 | 1.081685 |
| C20 | H45 | 1.091129 |
| C20 | C21 | 1.499729 |
| C20 | H44 | 1.094173 |
| C21 | C22 | 1.388186 |
| C21 | C23 | 1.392594 |
| C22 | C25 | 1.388378 |
| C22 | H46 | 1.083449 |
| C23 | H47 | 1.083916 |
| C23 | C26 | 1.381271 |
| C24 | C26 | 1.398162 |
| C24 | C25 | 1.394097 |
| C25 | H48 | 1.077244 |
| C26 | H49 | 1.084043 |
| C28 | C29 | 1.492537 |
| C28 | C30 | 1.387536 |
| C28 | C31 | 1.387014 |
| C30 | C32 | 1.378298 |
| C31 | C33 | 1.378962 |
| C32 | C34 | 1.387314 |
| C32 | H52 | 1.081691 |
| C33 | H53 | 1.081626 |
| C33 | C34 | 1.386966 |
| C34 | H54 | 1.081397 |
Solvation input
| CPCM Dielectric | -0.03983534Eh |
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 | -2014.66436156 | Eh |
| Nuclear Repulsion | 3330.26628856 | Eh |
| Electronic Energy | -5344.93065013 | Eh |
| One Electron Energy | -9380.41606268 | Eh |
| Two Electron Energy | 4035.48541255 | Eh |
| Potential Energy | -4022.31789711 | Eh |
| Kinetic Energy | 2007.65353555 | Eh |
| Virial Ratio | 2.00349205 | |
| Dispersion correction | -0.025647360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.43736 | 23.94384 | 2.50648 |
| y | 12.01041 | -12.28847 | -0.27806 |
| z | -14.77363 | 14.14072 | -0.63291 |
| μ [Debye] | 6.60883 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66436156 | Eh |
| Final Single Point Energy | -2014.69000893 | |
| CPCM Dielectric | -0.03983534 | Eh |
| Nuclear Repulsion | 3330.26628856 | Eh |
| Dispersion correction | -0.025647360 | Eh |
Report data
This HTML file
