GENERAL INFO
| Title: | flumiclorac-pentyl_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363800 |
| 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 | 1.721592 |
| F2 | C19 | 1.335449 |
| O3 | C15 | 1.204819 |
| O4 | C16 | 1.204324 |
| O5 | C28 | 1.406941 |
| O5 | C20 | 1.347017 |
| O6 | C29 | 1.313606 |
| O6 | C26 | 1.443331 |
| O7 | C29 | 1.207583 |
| N8 | C16 | 1.392958 |
| N8 | C15 | 1.392670 |
| N8 | C17 | 1.403435 |
| C9 | C10 | 1.527616 |
| C9 | H31 | 1.090432 |
| C9 | H30 | 1.093541 |
| C9 | C11 | 1.529945 |
| C10 | H32 | 1.093439 |
| C10 | H33 | 1.090477 |
| C10 | C12 | 1.529583 |
| C11 | C13 | 1.482291 |
| C11 | H35 | 1.094502 |
| C11 | H34 | 1.092601 |
| C12 | H37 | 1.095044 |
| C12 | C14 | 1.482209 |
| C12 | H36 | 1.092243 |
| C13 | C15 | 1.481867 |
| C13 | C14 | 1.333607 |
| C14 | C16 | 1.482558 |
| C17 | C18 | 1.388924 |
| C17 | C19 | 1.382900 |
| C18 | C20 | 1.387638 |
| C18 | H38 | 1.081242 |
| C19 | C22 | 1.378167 |
| C20 | C24 | 1.397299 |
| C21 | H40 | 1.094531 |
| C21 | C23 | 1.523762 |
| C21 | H39 | 1.093943 |
| C21 | C25 | 1.523082 |
| C22 | H43 | 1.081716 |
| C22 | C24 | 1.381818 |
| C23 | C26 | 1.514935 |
| C23 | H42 | 1.094297 |
| C23 | H41 | 1.094806 |
| C25 | H44 | 1.093292 |
| C25 | H45 | 1.093931 |
| C25 | C27 | 1.519908 |
| C26 | H47 | 1.088645 |
| C26 | H46 | 1.090409 |
| C27 | H48 | 1.090836 |
| C27 | H50 | 1.092354 |
| C27 | H49 | 1.091801 |
| C28 | H51 | 1.095088 |
| C28 | C29 | 1.514811 |
| C28 | H52 | 1.091087 |
Solvation input
| CPCM Dielectric | -0.04547348Eh |
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 | -1805.20506665 | Eh |
| Nuclear Repulsion | 3158.71096087 | Eh |
| Electronic Energy | -4963.91602752 | Eh |
| One Electron Energy | -8754.88162728 | Eh |
| Two Electron Energy | 3790.96559976 | Eh |
| Potential Energy | -3604.15886012 | Eh |
| Kinetic Energy | 1798.95379347 | Eh |
| Virial Ratio | 2.00347495 | |
| Dispersion correction | -0.033582903 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.33460 | 33.35845 | -1.97615 |
| y | -40.34294 | 39.39161 | -0.95133 |
| z | -14.58620 | 13.76686 | -0.81934 |
| μ [Debye] | 5.95102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20506665 | Eh |
| Final Single Point Energy | -1805.23864956 | |
| CPCM Dielectric | -0.04547348 | Eh |
| Nuclear Repulsion | 3158.71096087 | Eh |
| Dispersion correction | -0.033582903 | Eh |
Report data
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