GENERAL INFO
| Title: | flumiclorac-pentyl_CONF44_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363784 |
| 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 | 1.720689 |
| F2 | C19 | 1.335584 |
| O3 | C15 | 1.203855 |
| O4 | C16 | 1.204823 |
| O5 | C28 | 1.406356 |
| O5 | C20 | 1.347483 |
| O6 | C26 | 1.445947 |
| O6 | C29 | 1.314460 |
| O7 | C29 | 1.207699 |
| N8 | C16 | 1.393376 |
| N8 | C15 | 1.392311 |
| N8 | C17 | 1.403044 |
| C9 | H31 | 1.090374 |
| C9 | H30 | 1.093456 |
| C9 | C10 | 1.528069 |
| C9 | C11 | 1.529716 |
| C10 | C12 | 1.529255 |
| C10 | H33 | 1.090359 |
| C10 | H32 | 1.093438 |
| C11 | C13 | 1.482910 |
| C11 | H35 | 1.094538 |
| C11 | H34 | 1.092251 |
| C12 | H36 | 1.092322 |
| C12 | C14 | 1.482569 |
| C12 | H37 | 1.094548 |
| C13 | C15 | 1.482480 |
| C13 | C14 | 1.333892 |
| C14 | C16 | 1.481694 |
| C17 | C19 | 1.382242 |
| C17 | C18 | 1.389106 |
| C18 | H38 | 1.081861 |
| C18 | C20 | 1.387328 |
| C19 | C22 | 1.379205 |
| C20 | C24 | 1.396902 |
| C21 | C25 | 1.525875 |
| C21 | H39 | 1.094039 |
| C21 | C23 | 1.527549 |
| C21 | H40 | 1.094358 |
| C22 | C24 | 1.381862 |
| C22 | H43 | 1.081784 |
| C23 | H42 | 1.093446 |
| C23 | H41 | 1.093095 |
| C23 | C26 | 1.511946 |
| C25 | C27 | 1.521417 |
| C25 | H45 | 1.093350 |
| C25 | H44 | 1.090994 |
| C26 | H46 | 1.091009 |
| C26 | H47 | 1.092658 |
| C27 | H48 | 1.092558 |
| C27 | H50 | 1.090211 |
| C27 | H49 | 1.090569 |
| C28 | H51 | 1.092065 |
| C28 | C29 | 1.515978 |
| C28 | H52 | 1.093795 |
Solvation input
| CPCM Dielectric | -0.04334435Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20355422 | Eh |
| Nuclear Repulsion | 3144.33308980 | Eh |
| Electronic Energy | -4949.53664401 | Eh |
| One Electron Energy | -8727.33042017 | Eh |
| Two Electron Energy | 3777.79377615 | Eh |
| Potential Energy | -3604.15571998 | Eh |
| Kinetic Energy | 1798.95216576 | Eh |
| Virial Ratio | 2.00347502 | |
| Dispersion correction | -0.032344397 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.56375 | 12.03723 | -1.52652 |
| y | -7.06483 | 6.60834 | -0.45649 |
| z | 31.91610 | -30.75449 | 1.16161 |
| μ [Debye] | 5.01190 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20355422 | Eh |
| Final Single Point Energy | -1805.23589862 | |
| CPCM Dielectric | -0.04334435 | Eh |
| Nuclear Repulsion | 3144.3330898 | Eh |
| Dispersion correction | -0.032344397 | Eh |
Report data
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