GENERAL INFO
| Title: | Flucycloxuron_E_CONF228_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/344032 |
| 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 | 1.732702 |
| F2 | C30 | 1.336754 |
| F3 | C31 | 1.333769 |
| O4 | N7 | 1.373834 |
| O4 | C20 | 1.414745 |
| O5 | C27 | 1.214739 |
| O6 | C29 | 1.215443 |
| N7 | C13 | 1.272419 |
| N8 | C24 | 1.398731 |
| N8 | H50 | 1.015651 |
| N8 | C27 | 1.345856 |
| N9 | H51 | 1.012677 |
| N9 | C27 | 1.405579 |
| N9 | C29 | 1.359844 |
| C10 | C13 | 1.475484 |
| C10 | H35 | 1.083636 |
| C10 | C11 | 1.506560 |
| C10 | C12 | 1.505084 |
| C11 | H37 | 1.082240 |
| C11 | C12 | 1.487577 |
| C11 | H36 | 1.082905 |
| C12 | H38 | 1.082286 |
| C12 | H39 | 1.082671 |
| C13 | C14 | 1.484759 |
| C14 | C16 | 1.390303 |
| C14 | C15 | 1.391219 |
| C15 | H40 | 1.082922 |
| C15 | C17 | 1.386382 |
| C16 | H41 | 1.082597 |
| C16 | C18 | 1.386806 |
| C17 | H42 | 1.081692 |
| C17 | C19 | 1.385825 |
| C18 | H43 | 1.081726 |
| C18 | C19 | 1.385675 |
| C20 | H44 | 1.092482 |
| C20 | C21 | 1.503178 |
| C20 | H45 | 1.094874 |
| C21 | C23 | 1.390588 |
| C21 | C22 | 1.389303 |
| C22 | H46 | 1.083707 |
| C22 | C25 | 1.383997 |
| C23 | C26 | 1.386020 |
| C23 | H47 | 1.083651 |
| C24 | C25 | 1.395534 |
| C24 | C26 | 1.395566 |
| C25 | H48 | 1.084061 |
| C26 | H49 | 1.077458 |
| C28 | C30 | 1.387644 |
| C28 | C29 | 1.491178 |
| C28 | C31 | 1.388543 |
| C30 | C32 | 1.379005 |
| C31 | C33 | 1.378143 |
| C32 | C34 | 1.386999 |
| C32 | H52 | 1.081594 |
| C33 | H53 | 1.081724 |
| C33 | C34 | 1.387349 |
| C34 | H54 | 1.081429 |
Solvation input
| CPCM Dielectric | -0.04148993Eh |
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 | -2014.66546378 | Eh |
| Nuclear Repulsion | 3334.93974253 | Eh |
| Electronic Energy | -5349.60520631 | Eh |
| One Electron Energy | -9389.85077591 | Eh |
| Two Electron Energy | 4040.24556960 | Eh |
| Potential Energy | -4022.31906342 | Eh |
| Kinetic Energy | 2007.65359965 | Eh |
| Virial Ratio | 2.00349257 | |
| Dispersion correction | -0.026295338 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -25.65324 | 27.96833 | 2.31509 |
| y | -6.94202 | 6.02358 | -0.91844 |
| z | 11.01659 | -10.03187 | 0.98472 |
| μ [Debye] | 6.80748 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66546378 | Eh |
| Final Single Point Energy | -2014.69175912 | |
| CPCM Dielectric | -0.04148993 | Eh |
| Nuclear Repulsion | 3334.93974253 | Eh |
| Dispersion correction | -0.026295338 | Eh |
Report data
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