GENERAL INFO
| Title: | Flucycloxuron_Z_CONF324_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343761 |
| 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 | 1.731989 |
| F2 | C30 | 1.336442 |
| F3 | C31 | 1.333458 |
| O4 | N7 | 1.360574 |
| O4 | C20 | 1.416893 |
| O5 | C27 | 1.214672 |
| O6 | C29 | 1.215616 |
| N7 | C13 | 1.275429 |
| N8 | C24 | 1.398566 |
| N8 | H50 | 1.015608 |
| N8 | C27 | 1.345368 |
| N9 | H51 | 1.012657 |
| N9 | C29 | 1.360290 |
| N9 | C27 | 1.405416 |
| C10 | C13 | 1.487337 |
| C10 | C12 | 1.500990 |
| C10 | H35 | 1.086607 |
| C10 | C11 | 1.497948 |
| C11 | C12 | 1.493296 |
| C11 | H37 | 1.082410 |
| C11 | H36 | 1.083165 |
| C12 | H39 | 1.082736 |
| C12 | H38 | 1.082448 |
| C13 | C14 | 1.477231 |
| C14 | C16 | 1.393924 |
| C14 | C15 | 1.396541 |
| C15 | H40 | 1.081602 |
| C15 | C17 | 1.383233 |
| C16 | C18 | 1.386343 |
| C16 | H41 | 1.081734 |
| C17 | C19 | 1.387393 |
| C17 | H42 | 1.081668 |
| C18 | C19 | 1.384709 |
| C18 | H43 | 1.081656 |
| C20 | H45 | 1.094799 |
| C20 | C21 | 1.502098 |
| C20 | H44 | 1.092446 |
| C21 | C23 | 1.386557 |
| C21 | C22 | 1.392770 |
| C22 | H46 | 1.083205 |
| C22 | C25 | 1.380665 |
| C23 | C26 | 1.389170 |
| C23 | H47 | 1.083825 |
| C24 | C26 | 1.392597 |
| C24 | C25 | 1.397888 |
| C25 | H48 | 1.084068 |
| C26 | H49 | 1.077342 |
| C28 | C30 | 1.388277 |
| C28 | C29 | 1.491056 |
| C28 | C31 | 1.389621 |
| C30 | C32 | 1.378873 |
| C31 | C33 | 1.378190 |
| C32 | H52 | 1.081550 |
| C32 | C34 | 1.386543 |
| C33 | C34 | 1.387269 |
| C33 | H53 | 1.081608 |
| C34 | H54 | 1.081369 |
Solvation input
| CPCM Dielectric | -0.04064084Eh |
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 | -2014.66575290 | Eh |
| Nuclear Repulsion | 3297.90024847 | Eh |
| Electronic Energy | -5312.56600137 | Eh |
| One Electron Energy | -9315.95583419 | Eh |
| Two Electron Energy | 4003.38983281 | Eh |
| Potential Energy | -4022.32302668 | Eh |
| Kinetic Energy | 2007.65727378 | Eh |
| Virial Ratio | 2.00349087 | |
| Dispersion correction | -0.024844603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.39093 | -30.20704 | -1.81611 |
| y | -22.81579 | 22.82659 | 0.01080 |
| z | -3.74717 | 2.58395 | -1.16322 |
| μ [Debye] | 5.48195 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6657529 | Eh |
| Final Single Point Energy | -2014.69059751 | |
| CPCM Dielectric | -0.04064084 | Eh |
| Nuclear Repulsion | 3297.90024847 | Eh |
| Dispersion correction | -0.024844603 | Eh |
Report data
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