GENERAL INFO
| Title: | flumiclorac-pentyl_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363869 |
| 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 | 1.721601 |
| F2 | C19 | 1.334915 |
| O3 | C15 | 1.202410 |
| O4 | C16 | 1.202008 |
| O5 | C28 | 1.405051 |
| O5 | C20 | 1.345053 |
| O6 | C26 | 1.441680 |
| O6 | C29 | 1.316345 |
| O7 | C29 | 1.204864 |
| N8 | C17 | 1.404039 |
| N8 | C16 | 1.394663 |
| N8 | C15 | 1.392712 |
| C9 | C11 | 1.530262 |
| C9 | H30 | 1.090914 |
| C9 | C10 | 1.528058 |
| C9 | H31 | 1.093724 |
| C10 | C12 | 1.530004 |
| C10 | H32 | 1.090879 |
| C10 | H33 | 1.093883 |
| C11 | C13 | 1.483094 |
| C11 | H34 | 1.094926 |
| C11 | H35 | 1.092590 |
| C12 | C14 | 1.483237 |
| C12 | H37 | 1.092715 |
| C12 | H36 | 1.094813 |
| C13 | C14 | 1.333352 |
| C13 | C15 | 1.482707 |
| C14 | C16 | 1.483659 |
| C17 | C18 | 1.390540 |
| C17 | C19 | 1.382419 |
| C18 | H38 | 1.082040 |
| C18 | C20 | 1.388029 |
| C19 | C22 | 1.379516 |
| C20 | C24 | 1.397701 |
| C21 | H39 | 1.093911 |
| C21 | C25 | 1.527043 |
| C21 | C23 | 1.528086 |
| C21 | H40 | 1.093064 |
| C22 | C24 | 1.381367 |
| C22 | H43 | 1.082067 |
| C23 | C26 | 1.515865 |
| C23 | H41 | 1.093506 |
| C23 | H42 | 1.093968 |
| C25 | H45 | 1.094193 |
| C25 | H44 | 1.093256 |
| C25 | C27 | 1.522406 |
| C26 | H46 | 1.090218 |
| C26 | H47 | 1.089440 |
| C27 | H50 | 1.092575 |
| C27 | H49 | 1.091452 |
| C27 | H48 | 1.091208 |
| C28 | H51 | 1.093743 |
| C28 | H52 | 1.092784 |
| C28 | C29 | 1.517929 |
Solvation input
| CPCM Dielectric | -0.03579874Eh |
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 | -1805.21431175 | Eh |
| Nuclear Repulsion | 3105.01236677 | Eh |
| Electronic Energy | -4910.22667852 | Eh |
| One Electron Energy | -8648.21101396 | Eh |
| Two Electron Energy | 3737.98433544 | Eh |
| Potential Energy | -3604.15845673 | Eh |
| Kinetic Energy | 1798.94414498 | Eh |
| Virial Ratio | 2.00348547 | |
| Dispersion correction | -0.030040900 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.54726 | 18.07079 | -1.47647 |
| y | -30.39223 | 29.45984 | -0.93239 |
| z | -20.61568 | 20.33943 | -0.27624 |
| μ [Debye] | 4.49375 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21431175 | Eh |
| Final Single Point Energy | -1805.24435265 | |
| CPCM Dielectric | -0.03579874 | Eh |
| Nuclear Repulsion | 3105.01236677 | Eh |
| Dispersion correction | -0.030040900 | Eh |
Report data
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