GENERAL INFO
| Title: | flumiclorac-pentyl_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363944 |
| 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 | 1.721231 |
| F2 | C19 | 1.335602 |
| O3 | C15 | 1.202376 |
| O4 | C16 | 1.203046 |
| O5 | C28 | 1.404287 |
| O5 | C20 | 1.344784 |
| O6 | C26 | 1.440182 |
| O6 | C29 | 1.316442 |
| O7 | C29 | 1.204702 |
| N8 | C16 | 1.393444 |
| N8 | C15 | 1.392783 |
| N8 | C17 | 1.403054 |
| C9 | C10 | 1.528205 |
| C9 | H30 | 1.094349 |
| C9 | H31 | 1.090799 |
| C9 | C11 | 1.529562 |
| C10 | H32 | 1.093811 |
| C10 | C12 | 1.529945 |
| C10 | H33 | 1.090849 |
| C11 | C13 | 1.483071 |
| C11 | H35 | 1.095000 |
| C11 | H34 | 1.092697 |
| C12 | C14 | 1.482391 |
| C12 | H36 | 1.092921 |
| C12 | H37 | 1.094789 |
| C13 | C15 | 1.484155 |
| C13 | C14 | 1.333883 |
| C14 | C16 | 1.482271 |
| C17 | C19 | 1.382048 |
| C17 | C18 | 1.388865 |
| C18 | C20 | 1.387677 |
| C18 | H38 | 1.081496 |
| C19 | C22 | 1.378989 |
| C20 | C24 | 1.398080 |
| C21 | H39 | 1.094424 |
| C21 | H40 | 1.095205 |
| C21 | C23 | 1.524177 |
| C21 | C25 | 1.526747 |
| C22 | H43 | 1.081952 |
| C22 | C24 | 1.382509 |
| C23 | C26 | 1.517265 |
| C23 | H42 | 1.092989 |
| C23 | H41 | 1.094371 |
| C25 | H44 | 1.093185 |
| C25 | H45 | 1.094662 |
| C25 | C27 | 1.522631 |
| C26 | H46 | 1.089565 |
| C26 | H47 | 1.091650 |
| C27 | H48 | 1.092511 |
| C27 | H49 | 1.091197 |
| C27 | H50 | 1.091343 |
| C28 | H51 | 1.092056 |
| C28 | H52 | 1.095172 |
| C28 | C29 | 1.516181 |
Solvation input
| CPCM Dielectric | -0.03615592Eh |
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 | -1805.21485614 | Eh |
| Nuclear Repulsion | 3127.09202159 | Eh |
| Electronic Energy | -4932.30687772 | Eh |
| One Electron Energy | -8691.75597465 | Eh |
| Two Electron Energy | 3759.44909692 | Eh |
| Potential Energy | -3604.16540927 | Eh |
| Kinetic Energy | 1798.95055313 | Eh |
| Virial Ratio | 2.00348220 | |
| Dispersion correction | -0.031512529 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.25716 | 35.42264 | -1.83452 |
| y | -43.82625 | 42.71220 | -1.11404 |
| z | -1.56826 | 1.52520 | -0.04306 |
| μ [Debye] | 5.45654 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21485614 | Eh |
| Final Single Point Energy | -1805.24636867 | |
| CPCM Dielectric | -0.03615592 | Eh |
| Nuclear Repulsion | 3127.09202159 | Eh |
| Dispersion correction | -0.031512529 | Eh |
Report data
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