GENERAL INFO
| Title: | Flucycloxuron_Z_CONF37_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/343742 |
| 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 | 1.732063 |
| F2 | C30 | 1.334412 |
| F3 | C31 | 1.336894 |
| O4 | N7 | 1.359415 |
| O4 | C20 | 1.425272 |
| O5 | C27 | 1.214729 |
| O6 | C29 | 1.215167 |
| N7 | C13 | 1.275120 |
| N8 | C24 | 1.398107 |
| N8 | H50 | 1.015871 |
| N8 | C27 | 1.346730 |
| N9 | C27 | 1.404839 |
| N9 | H51 | 1.012900 |
| N9 | C29 | 1.360200 |
| C10 | C11 | 1.497362 |
| C10 | C13 | 1.487132 |
| C10 | H35 | 1.086492 |
| C10 | C12 | 1.502097 |
| C11 | H36 | 1.083348 |
| C11 | C12 | 1.494047 |
| C11 | H37 | 1.082527 |
| C12 | H39 | 1.083255 |
| C12 | H38 | 1.082460 |
| C13 | C14 | 1.476514 |
| C14 | C16 | 1.393688 |
| C14 | C15 | 1.395446 |
| C15 | C17 | 1.384012 |
| C15 | H40 | 1.082202 |
| C16 | C18 | 1.385747 |
| C16 | H41 | 1.082339 |
| C17 | C19 | 1.386556 |
| C17 | H42 | 1.081886 |
| C18 | H43 | 1.081674 |
| C18 | C19 | 1.385519 |
| C20 | C21 | 1.499090 |
| C20 | H44 | 1.093367 |
| C20 | H45 | 1.090738 |
| C21 | C23 | 1.389103 |
| C21 | C22 | 1.393003 |
| C22 | C25 | 1.381688 |
| C22 | H46 | 1.084283 |
| C23 | C26 | 1.387782 |
| C23 | H47 | 1.083618 |
| C24 | C25 | 1.398662 |
| C24 | C26 | 1.394874 |
| C25 | H48 | 1.084902 |
| C26 | H49 | 1.077628 |
| C28 | C31 | 1.386849 |
| C28 | C29 | 1.492621 |
| C28 | C30 | 1.387408 |
| C30 | C32 | 1.378428 |
| C31 | C33 | 1.378636 |
| C32 | H52 | 1.082182 |
| C32 | C34 | 1.387903 |
| C33 | H53 | 1.081881 |
| C33 | C34 | 1.387496 |
| C34 | H54 | 1.081517 |
Solvation input
| CPCM Dielectric | -0.03969174Eh |
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 | -2014.66602610 | Eh |
| Nuclear Repulsion | 3318.51830827 | Eh |
| Electronic Energy | -5333.18433438 | Eh |
| One Electron Energy | -9356.97307857 | Eh |
| Two Electron Energy | 4023.78874420 | Eh |
| Potential Energy | -4022.30619534 | Eh |
| Kinetic Energy | 2007.64016924 | Eh |
| Virial Ratio | 2.00349956 | |
| Dispersion correction | -0.025697787 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.02842 | -23.35928 | -2.33085 |
| y | -19.80131 | 19.67284 | -0.12848 |
| z | 8.13925 | -6.90345 | 1.23580 |
| μ [Debye] | 6.71371 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2014.6660261 | Eh |
| Final Single Point Energy | -2014.69172389 | |
| CPCM Dielectric | -0.03969174 | Eh |
| Nuclear Repulsion | 3318.51830827 | Eh |
| Dispersion correction | -0.025697787 | Eh |
Report data
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