GENERAL INFO
| Title: | Flucycloxuron_Z_CONF311_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343770 |
| 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 | 1.731843 |
| F2 | C30 | 1.336304 |
| F3 | C31 | 1.333392 |
| O4 | N7 | 1.361774 |
| O4 | C20 | 1.418862 |
| O5 | C27 | 1.214484 |
| O6 | C29 | 1.215573 |
| N7 | C13 | 1.275901 |
| N8 | H50 | 1.015742 |
| N8 | C24 | 1.398785 |
| N8 | C27 | 1.346042 |
| N9 | H51 | 1.012014 |
| N9 | C27 | 1.405534 |
| N9 | C29 | 1.360067 |
| C10 | C13 | 1.487043 |
| C10 | C11 | 1.503019 |
| C10 | H35 | 1.086285 |
| C10 | C12 | 1.496577 |
| C11 | H36 | 1.082930 |
| C11 | C12 | 1.492979 |
| C11 | H37 | 1.082397 |
| C12 | H38 | 1.082505 |
| C12 | H39 | 1.082903 |
| C13 | C14 | 1.475950 |
| C14 | C15 | 1.394016 |
| C14 | C16 | 1.395775 |
| C15 | C17 | 1.385702 |
| C15 | H40 | 1.082092 |
| C16 | C18 | 1.383973 |
| C16 | H41 | 1.081926 |
| C17 | H42 | 1.081634 |
| C17 | C19 | 1.385561 |
| C18 | H43 | 1.081813 |
| C18 | C19 | 1.386581 |
| C20 | H44 | 1.093882 |
| C20 | C21 | 1.501071 |
| C20 | H45 | 1.091855 |
| C21 | C22 | 1.390852 |
| C21 | C23 | 1.388979 |
| C22 | H46 | 1.083919 |
| C22 | C25 | 1.385436 |
| C23 | C26 | 1.384034 |
| C23 | H47 | 1.083558 |
| C24 | C26 | 1.395394 |
| C24 | C25 | 1.396371 |
| C25 | H48 | 1.077254 |
| C26 | H49 | 1.083927 |
| C28 | C30 | 1.388743 |
| C28 | C29 | 1.491431 |
| C28 | C31 | 1.390200 |
| C30 | C32 | 1.378666 |
| C31 | C33 | 1.378308 |
| C32 | C34 | 1.386358 |
| C32 | H52 | 1.081658 |
| C33 | H53 | 1.081614 |
| C33 | C34 | 1.387176 |
| C34 | H54 | 1.081445 |
Solvation input
| CPCM Dielectric | -0.04046455Eh |
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 | -2014.66638449 | Eh |
| Nuclear Repulsion | 3272.51333080 | Eh |
| Electronic Energy | -5287.17971529 | Eh |
| One Electron Energy | -9265.16710768 | Eh |
| Two Electron Energy | 3977.98739239 | Eh |
| Potential Energy | -4022.32309512 | Eh |
| Kinetic Energy | 2007.65671063 | Eh |
| Virial Ratio | 2.00349147 | |
| Dispersion correction | -0.024640043 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.89569 | -29.05206 | -2.15636 |
| y | -21.75476 | 21.82840 | 0.07364 |
| z | 6.34000 | -5.87951 | 0.46049 |
| μ [Debye] | 5.60775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.66638449 | Eh |
| Final Single Point Energy | -2014.69102453 | |
| CPCM Dielectric | -0.04046455 | Eh |
| Nuclear Repulsion | 3272.5133308 | Eh |
| Dispersion correction | -0.024640043 | Eh |
Report data
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