GENERAL INFO
| Title: | Flucycloxuron_Z_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343724 |
| 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 | 1.732152 |
| F2 | C30 | 1.335994 |
| F3 | C31 | 1.333654 |
| O4 | N7 | 1.361052 |
| O4 | C20 | 1.421428 |
| O5 | C27 | 1.214490 |
| O6 | C29 | 1.215645 |
| N7 | C13 | 1.275283 |
| N8 | C27 | 1.346045 |
| N8 | C24 | 1.398499 |
| N8 | H50 | 1.015697 |
| N9 | C27 | 1.405822 |
| N9 | H51 | 1.012852 |
| N9 | C29 | 1.360336 |
| C10 | C13 | 1.487421 |
| C10 | H35 | 1.086086 |
| C10 | C12 | 1.497083 |
| C10 | C11 | 1.501782 |
| C11 | C12 | 1.493162 |
| C11 | H36 | 1.083050 |
| C11 | H37 | 1.082433 |
| C12 | H38 | 1.082396 |
| C12 | H39 | 1.083098 |
| C13 | C14 | 1.476845 |
| C14 | C15 | 1.393662 |
| C14 | C16 | 1.395720 |
| C15 | C17 | 1.385735 |
| C15 | H40 | 1.082096 |
| C16 | C18 | 1.384128 |
| C16 | H41 | 1.082142 |
| C17 | C19 | 1.385099 |
| C17 | H42 | 1.081644 |
| C18 | C19 | 1.386935 |
| C18 | H43 | 1.081767 |
| C20 | C21 | 1.500203 |
| C20 | H45 | 1.094069 |
| C20 | H44 | 1.091587 |
| C21 | C22 | 1.393365 |
| C21 | C23 | 1.386547 |
| C22 | C25 | 1.379993 |
| C22 | H46 | 1.083856 |
| C23 | C26 | 1.389482 |
| C23 | H47 | 1.083667 |
| C24 | C26 | 1.393098 |
| C24 | C25 | 1.398767 |
| C25 | H48 | 1.084299 |
| C26 | H49 | 1.077303 |
| C28 | C30 | 1.388206 |
| C28 | C31 | 1.389396 |
| C28 | C29 | 1.491650 |
| C30 | C32 | 1.378779 |
| C31 | C33 | 1.378230 |
| C32 | H52 | 1.081687 |
| C32 | C34 | 1.386199 |
| C33 | C34 | 1.387056 |
| C33 | H53 | 1.081546 |
| C34 | H54 | 1.081373 |
Solvation input
| CPCM Dielectric | -0.04005001Eh |
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 | -2014.66640223 | Eh |
| Nuclear Repulsion | 3317.40290614 | Eh |
| Electronic Energy | -5332.06930837 | Eh |
| One Electron Energy | -9354.75259107 | Eh |
| Two Electron Energy | 4022.68328270 | Eh |
| Potential Energy | -4022.32055536 | Eh |
| Kinetic Energy | 2007.65415313 | Eh |
| Virial Ratio | 2.00349276 | |
| Dispersion correction | -0.025562702 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.44250 | -23.67691 | -2.23441 |
| y | -21.49080 | 21.27909 | -0.21171 |
| z | -5.48578 | 4.21028 | -1.27550 |
| μ [Debye] | 6.56173 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66640223 | Eh |
| Final Single Point Energy | -2014.69196493 | |
| CPCM Dielectric | -0.04005001 | Eh |
| Nuclear Repulsion | 3317.40290614 | Eh |
| Dispersion correction | -0.025562702 | Eh |
Report data
This HTML file
