GENERAL INFO
| Title: | flumiclorac-pentyl_CONF176_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364000 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721770 |
| F2 | C19 | 1.334724 |
| O3 | C15 | 1.202313 |
| O4 | C16 | 1.202670 |
| O5 | C20 | 1.344351 |
| O5 | C28 | 1.404899 |
| O6 | C29 | 1.314295 |
| O6 | C26 | 1.440681 |
| O7 | C29 | 1.205035 |
| N8 | C15 | 1.392422 |
| N8 | C17 | 1.404124 |
| N8 | C16 | 1.392848 |
| C9 | C10 | 1.528014 |
| C9 | C11 | 1.529936 |
| C9 | H31 | 1.091192 |
| C9 | H30 | 1.093830 |
| C10 | H33 | 1.090734 |
| C10 | H32 | 1.093717 |
| C10 | C12 | 1.529901 |
| C11 | C13 | 1.483244 |
| C11 | H35 | 1.094884 |
| C11 | H34 | 1.092576 |
| C12 | C14 | 1.483246 |
| C12 | H37 | 1.094919 |
| C12 | H36 | 1.092946 |
| C13 | C15 | 1.484567 |
| C13 | C14 | 1.334056 |
| C14 | C16 | 1.482524 |
| C17 | C19 | 1.382051 |
| C17 | C18 | 1.389534 |
| C18 | C20 | 1.387501 |
| C18 | H38 | 1.081820 |
| C19 | C22 | 1.379562 |
| C20 | C24 | 1.397839 |
| C21 | C23 | 1.527729 |
| C21 | H40 | 1.095612 |
| C21 | C25 | 1.524607 |
| C21 | H39 | 1.094112 |
| C22 | H43 | 1.081713 |
| C22 | C24 | 1.381662 |
| C23 | H41 | 1.092303 |
| C23 | C26 | 1.517899 |
| C23 | H42 | 1.093848 |
| C25 | H45 | 1.093421 |
| C25 | C27 | 1.520670 |
| C25 | H44 | 1.094450 |
| C26 | H47 | 1.088425 |
| C26 | H46 | 1.091698 |
| C27 | H48 | 1.091705 |
| C27 | H49 | 1.090904 |
| C27 | H50 | 1.091649 |
| C28 | C29 | 1.516621 |
| C28 | H52 | 1.092417 |
| C28 | H51 | 1.095154 |
Solvation input
| CPCM Dielectric | -0.03629957Eh |
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 | -1805.21470872 | Eh |
| Nuclear Repulsion | 3081.57701362 | Eh |
| Electronic Energy | -4886.79172234 | Eh |
| One Electron Energy | -8600.90824247 | Eh |
| Two Electron Energy | 3714.11652013 | Eh |
| Potential Energy | -3604.17068655 | Eh |
| Kinetic Energy | 1798.95597784 | Eh |
| Virial Ratio | 2.00347909 | |
| Dispersion correction | -0.028635774 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -27.01175 | 25.34561 | -1.66614 |
| y | -29.54618 | 28.68476 | -0.86142 |
| z | -37.47401 | 36.57344 | -0.90056 |
| μ [Debye] | 5.28858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21470872 | Eh |
| Final Single Point Energy | -1805.24334449 | |
| CPCM Dielectric | -0.03629957 | Eh |
| Nuclear Repulsion | 3081.57701362 | Eh |
| Dispersion correction | -0.028635774 | Eh |
Report data
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