GENERAL INFO
| Title: | flumiclorac-pentyl_CONF235_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363971 |
| 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 | 1.720931 |
| F2 | C19 | 1.335433 |
| O3 | C15 | 1.203002 |
| O4 | C16 | 1.202103 |
| O5 | C20 | 1.344974 |
| O5 | C28 | 1.405163 |
| O6 | C29 | 1.316054 |
| O6 | C26 | 1.440278 |
| O7 | C29 | 1.204499 |
| N8 | C17 | 1.403883 |
| N8 | C16 | 1.393301 |
| N8 | C15 | 1.392438 |
| C9 | H31 | 1.093906 |
| C9 | C11 | 1.529734 |
| C9 | H30 | 1.090873 |
| C9 | C10 | 1.528297 |
| C10 | H33 | 1.093724 |
| C10 | H32 | 1.090923 |
| C10 | C12 | 1.530139 |
| C11 | H34 | 1.094797 |
| C11 | C13 | 1.483239 |
| C11 | H35 | 1.092623 |
| C12 | H36 | 1.095036 |
| C12 | C14 | 1.483368 |
| C12 | H37 | 1.092650 |
| C13 | C15 | 1.483347 |
| C13 | C14 | 1.333599 |
| C14 | C16 | 1.484045 |
| C17 | C19 | 1.381984 |
| C17 | C18 | 1.389364 |
| C18 | C20 | 1.387503 |
| C18 | H38 | 1.082053 |
| C19 | C22 | 1.379407 |
| C20 | C24 | 1.397805 |
| C21 | H39 | 1.095204 |
| C21 | C25 | 1.524756 |
| C21 | C23 | 1.525479 |
| C21 | H40 | 1.094161 |
| C22 | C24 | 1.382026 |
| C22 | H43 | 1.082022 |
| C23 | C26 | 1.517948 |
| C23 | H41 | 1.093728 |
| C23 | H42 | 1.093611 |
| C25 | H44 | 1.093647 |
| C25 | C27 | 1.520830 |
| C25 | H45 | 1.094611 |
| C26 | H47 | 1.091570 |
| C26 | H46 | 1.088667 |
| C27 | H50 | 1.091059 |
| C27 | H49 | 1.092004 |
| C27 | H48 | 1.091929 |
| C28 | H51 | 1.092345 |
| C28 | H52 | 1.094310 |
| C28 | C29 | 1.517824 |
Solvation input
| CPCM Dielectric | -0.03579539Eh |
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 | -1805.21497067 | Eh |
| Nuclear Repulsion | 3075.30709526 | Eh |
| Electronic Energy | -4880.52206593 | Eh |
| One Electron Energy | -8588.57806983 | Eh |
| Two Electron Energy | 3708.05600389 | Eh |
| Potential Energy | -3604.16678704 | Eh |
| Kinetic Energy | 1798.95181637 | Eh |
| Virial Ratio | 2.00348156 | |
| Dispersion correction | -0.028718411 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -23.66180 | 22.08370 | -1.57810 |
| y | -22.72890 | 22.33727 | -0.39163 |
| z | -40.36785 | 39.34275 | -1.02510 |
| μ [Debye] | 4.88568 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21497067 | Eh |
| Final Single Point Energy | -1805.24368908 | |
| CPCM Dielectric | -0.03579539 | Eh |
| Nuclear Repulsion | 3075.30709526 | Eh |
| Dispersion correction | -0.028718411 | Eh |
Report data
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