GENERAL INFO
| Title: | flumiclorac-pentyl_CONF75_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363865 |
| 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 | 1.721654 |
| F2 | C19 | 1.335181 |
| O3 | C15 | 1.202731 |
| O4 | C16 | 1.201965 |
| O5 | C28 | 1.404009 |
| O5 | C20 | 1.344489 |
| O6 | C26 | 1.440044 |
| O6 | C29 | 1.312542 |
| O7 | C29 | 1.205008 |
| N8 | C17 | 1.403716 |
| N8 | C15 | 1.392618 |
| N8 | C16 | 1.394376 |
| C9 | H30 | 1.093897 |
| C9 | C11 | 1.529829 |
| C9 | H31 | 1.090958 |
| C9 | C10 | 1.527835 |
| C10 | C12 | 1.529977 |
| C10 | H33 | 1.090950 |
| C10 | H32 | 1.093726 |
| C11 | H34 | 1.092454 |
| C11 | C13 | 1.483466 |
| C11 | H35 | 1.094936 |
| C12 | H37 | 1.095027 |
| C12 | C14 | 1.483042 |
| C12 | H36 | 1.092587 |
| C13 | C14 | 1.333488 |
| C13 | C15 | 1.483943 |
| C14 | C16 | 1.482759 |
| C17 | C18 | 1.390161 |
| C17 | C19 | 1.382883 |
| C18 | H38 | 1.082050 |
| C18 | C20 | 1.387549 |
| C19 | C22 | 1.378901 |
| C20 | C24 | 1.397470 |
| C21 | C23 | 1.525530 |
| C21 | C25 | 1.525262 |
| C21 | H39 | 1.092999 |
| C21 | H40 | 1.095545 |
| C22 | C24 | 1.381565 |
| C22 | H43 | 1.082002 |
| C23 | C26 | 1.511736 |
| C23 | H41 | 1.094785 |
| C23 | H42 | 1.093171 |
| C25 | H45 | 1.094563 |
| C25 | C27 | 1.521960 |
| C25 | H44 | 1.093040 |
| C26 | H47 | 1.092148 |
| C26 | H46 | 1.092317 |
| C27 | H50 | 1.092450 |
| C27 | H49 | 1.091170 |
| C27 | H48 | 1.091094 |
| C28 | H52 | 1.092091 |
| C28 | H51 | 1.094650 |
| C28 | C29 | 1.515864 |
Solvation input
| CPCM Dielectric | -0.03659091Eh |
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 | -1805.21660681 | Eh |
| Nuclear Repulsion | 3096.50397666 | Eh |
| Electronic Energy | -4901.72058347 | Eh |
| One Electron Energy | -8631.19429245 | Eh |
| Two Electron Energy | 3729.47370898 | Eh |
| Potential Energy | -3604.17413583 | Eh |
| Kinetic Energy | 1798.95752902 | Eh |
| Virial Ratio | 2.00347928 | |
| Dispersion correction | -0.029500068 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.40887 | 18.76009 | -1.64877 |
| y | -28.22580 | 27.41637 | -0.80943 |
| z | -21.75906 | 21.42898 | -0.33008 |
| μ [Debye] | 4.74343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21660681 | Eh |
| Final Single Point Energy | -1805.24610688 | |
| CPCM Dielectric | -0.03659091 | Eh |
| Nuclear Repulsion | 3096.50397666 | Eh |
| Dispersion correction | -0.029500068 | Eh |
Report data
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