GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1220_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364035 |
| 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 | 1.721370 |
| F2 | C19 | 1.336006 |
| O3 | C15 | 1.202688 |
| O4 | C16 | 1.201899 |
| O5 | C20 | 1.343970 |
| O5 | C28 | 1.401897 |
| O6 | C26 | 1.439565 |
| O6 | C29 | 1.317188 |
| O7 | C29 | 1.202790 |
| N8 | C17 | 1.402929 |
| N8 | C15 | 1.392721 |
| N8 | C16 | 1.394118 |
| C9 | C11 | 1.530004 |
| C9 | H30 | 1.090756 |
| C9 | C10 | 1.528965 |
| C9 | H31 | 1.093795 |
| C10 | H33 | 1.093869 |
| C10 | C12 | 1.529356 |
| C10 | H32 | 1.090899 |
| C11 | H34 | 1.094990 |
| C11 | C13 | 1.483515 |
| C11 | H35 | 1.092748 |
| C12 | H36 | 1.095001 |
| C12 | H37 | 1.092606 |
| C12 | C14 | 1.483255 |
| C13 | C14 | 1.333486 |
| C13 | C15 | 1.484208 |
| C14 | C16 | 1.482897 |
| C17 | C19 | 1.382865 |
| C17 | C18 | 1.389528 |
| C18 | H38 | 1.081371 |
| C18 | C20 | 1.387774 |
| C19 | C22 | 1.378713 |
| C20 | C24 | 1.397916 |
| C21 | H40 | 1.095434 |
| C21 | C25 | 1.523597 |
| C21 | C23 | 1.524684 |
| C21 | H39 | 1.093948 |
| C22 | H43 | 1.082035 |
| C22 | C24 | 1.381783 |
| C23 | C26 | 1.511105 |
| C23 | H41 | 1.094457 |
| C23 | H42 | 1.093876 |
| C25 | H45 | 1.094368 |
| C25 | H44 | 1.094464 |
| C25 | C27 | 1.521356 |
| C26 | H46 | 1.093077 |
| C26 | H47 | 1.091913 |
| C27 | H48 | 1.091079 |
| C27 | H50 | 1.092042 |
| C27 | H49 | 1.091844 |
| C28 | C29 | 1.514404 |
| C28 | H51 | 1.092126 |
| C28 | H52 | 1.095538 |
Solvation input
| CPCM Dielectric | -0.03968468Eh |
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 | -1805.21883797 | Eh |
| Nuclear Repulsion | 2918.29384767 | Eh |
| Electronic Energy | -4723.51268564 | Eh |
| One Electron Energy | -8274.97168809 | Eh |
| Two Electron Energy | 3551.45900246 | Eh |
| Potential Energy | -3604.17214794 | Eh |
| Kinetic Energy | 1798.95330997 | Eh |
| Virial Ratio | 2.00348287 | |
| Dispersion correction | -0.024265236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.28418 | 12.94960 | -1.33458 |
| y | -52.26700 | 50.37632 | -1.89069 |
| z | -43.22050 | 40.80494 | -2.41556 |
| μ [Debye] | 8.50296 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21883797 | Eh |
| Final Single Point Energy | -1805.2431032 | |
| CPCM Dielectric | -0.03968468 | Eh |
| Nuclear Repulsion | 2918.29384767 | Eh |
| Dispersion correction | -0.024265236 | Eh |
Report data
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