GENERAL INFO
| Title: | flumiclorac-pentyl_CONF949_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363847 |
| 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 | 1.721295 |
| F2 | C19 | 1.335816 |
| O3 | C15 | 1.202588 |
| O4 | C16 | 1.202191 |
| O5 | C20 | 1.344642 |
| O5 | C28 | 1.402984 |
| O6 | C29 | 1.319110 |
| O6 | C26 | 1.439998 |
| O7 | C29 | 1.202518 |
| N8 | C17 | 1.403280 |
| N8 | C15 | 1.393157 |
| N8 | C16 | 1.393540 |
| C9 | C10 | 1.527950 |
| C9 | C11 | 1.529766 |
| C9 | H31 | 1.090888 |
| C9 | H30 | 1.093812 |
| C10 | C12 | 1.529996 |
| C10 | H33 | 1.090929 |
| C10 | H32 | 1.093788 |
| C11 | C13 | 1.483139 |
| C11 | H34 | 1.092526 |
| C11 | H35 | 1.094782 |
| C12 | H37 | 1.094875 |
| C12 | H36 | 1.092577 |
| C12 | C14 | 1.482821 |
| C13 | C15 | 1.483309 |
| C13 | C14 | 1.333650 |
| C14 | C16 | 1.483395 |
| C17 | C18 | 1.389926 |
| C17 | C19 | 1.382420 |
| C18 | H38 | 1.081671 |
| C18 | C20 | 1.387519 |
| C19 | C22 | 1.379512 |
| C20 | C24 | 1.398010 |
| C21 | C23 | 1.524213 |
| C21 | C25 | 1.523712 |
| C21 | H40 | 1.095576 |
| C21 | H39 | 1.094318 |
| C22 | H43 | 1.081943 |
| C22 | C24 | 1.381850 |
| C23 | H41 | 1.093703 |
| C23 | H42 | 1.094654 |
| C23 | C26 | 1.514407 |
| C25 | C27 | 1.520985 |
| C25 | H44 | 1.094230 |
| C25 | H45 | 1.094332 |
| C26 | H46 | 1.090095 |
| C26 | H47 | 1.091124 |
| C27 | H49 | 1.091951 |
| C27 | H50 | 1.091032 |
| C27 | H48 | 1.091987 |
| C28 | C29 | 1.515107 |
| C28 | H51 | 1.092926 |
| C28 | H52 | 1.094790 |
Solvation input
| CPCM Dielectric | -0.03956354Eh |
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 | -1805.21795881 | Eh |
| Nuclear Repulsion | 2911.87734045 | Eh |
| Electronic Energy | -4717.09529925 | Eh |
| One Electron Energy | -8262.09119741 | Eh |
| Two Electron Energy | 3544.99589816 | Eh |
| Potential Energy | -3604.16783871 | Eh |
| Kinetic Energy | 1798.94987991 | Eh |
| Virial Ratio | 2.00348430 | |
| Dispersion correction | -0.024704019 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.11481 | -1.86779 | -1.75297 |
| y | -54.89033 | 52.90837 | -1.98196 |
| z | -31.68264 | 29.58156 | -2.10108 |
| μ [Debye] | 8.58798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21795881 | Eh |
| Final Single Point Energy | -1805.24266282 | |
| CPCM Dielectric | -0.03956354 | Eh |
| Nuclear Repulsion | 2911.87734045 | Eh |
| Dispersion correction | -0.024704019 | Eh |
Report data
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