GENERAL INFO
| Title: | flumiclorac-pentyl_CONF121_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364036 |
| 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 | 1.721943 |
| F2 | C19 | 1.335365 |
| O3 | C15 | 1.202797 |
| O4 | C16 | 1.202080 |
| O5 | C28 | 1.404416 |
| O5 | C20 | 1.344703 |
| O6 | C29 | 1.312194 |
| O6 | C26 | 1.440470 |
| O7 | C29 | 1.205488 |
| N8 | C15 | 1.392447 |
| N8 | C17 | 1.404172 |
| N8 | C16 | 1.393880 |
| C9 | H30 | 1.094152 |
| C9 | C10 | 1.527747 |
| C9 | C11 | 1.530238 |
| C9 | H31 | 1.091123 |
| C10 | C12 | 1.530144 |
| C10 | H33 | 1.091141 |
| C10 | H32 | 1.093949 |
| C11 | H35 | 1.095121 |
| C11 | C13 | 1.483724 |
| C11 | H34 | 1.092872 |
| C12 | H37 | 1.095024 |
| C12 | H36 | 1.092796 |
| C12 | C14 | 1.482997 |
| C13 | C15 | 1.484185 |
| C13 | C14 | 1.333780 |
| C14 | C16 | 1.482865 |
| C17 | C19 | 1.382879 |
| C17 | C18 | 1.390337 |
| C18 | H38 | 1.082355 |
| C18 | C20 | 1.387454 |
| C19 | C22 | 1.379266 |
| C20 | C24 | 1.397616 |
| C21 | C25 | 1.525183 |
| C21 | H39 | 1.092778 |
| C21 | C23 | 1.525223 |
| C21 | H40 | 1.095326 |
| C22 | C24 | 1.381884 |
| C22 | H43 | 1.082115 |
| C23 | H42 | 1.093681 |
| C23 | H41 | 1.094834 |
| C23 | C26 | 1.511634 |
| C25 | H44 | 1.093540 |
| C25 | H45 | 1.094578 |
| C25 | C27 | 1.521382 |
| C26 | H47 | 1.092162 |
| C26 | H46 | 1.092618 |
| C27 | H50 | 1.091396 |
| C27 | H49 | 1.091203 |
| C27 | H48 | 1.092187 |
| C28 | H51 | 1.094979 |
| C28 | C29 | 1.516916 |
| C28 | H52 | 1.092398 |
Solvation input
| CPCM Dielectric | -0.03683510Eh |
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 | -1805.21655894 | Eh |
| Nuclear Repulsion | 3106.06590450 | Eh |
| Electronic Energy | -4911.28246344 | Eh |
| One Electron Energy | -8650.27682221 | Eh |
| Two Electron Energy | 3738.99435877 | Eh |
| Potential Energy | -3604.16024311 | Eh |
| Kinetic Energy | 1798.94368417 | Eh |
| Virial Ratio | 2.00348698 | |
| Dispersion correction | -0.029886303 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.10049 | 19.46231 | -1.63818 |
| y | -28.04268 | 27.18007 | -0.86261 |
| z | -21.37209 | 21.05175 | -0.32035 |
| μ [Debye] | 4.77584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21655894 | Eh |
| Final Single Point Energy | -1805.24644524 | |
| CPCM Dielectric | -0.0368351 | Eh |
| Nuclear Repulsion | 3106.0659045 | Eh |
| Dispersion correction | -0.029886303 | Eh |
Report data
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