GENERAL INFO
| Title: | flumiclorac-pentyl_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363786 |
| 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 | 1.721214 |
| F2 | C19 | 1.335269 |
| O3 | C15 | 1.204625 |
| O4 | C16 | 1.204100 |
| O5 | C20 | 1.349058 |
| O5 | C28 | 1.409120 |
| O6 | C29 | 1.311373 |
| O6 | C26 | 1.442753 |
| O7 | C29 | 1.207625 |
| N8 | C17 | 1.403308 |
| N8 | C16 | 1.392045 |
| N8 | C15 | 1.392469 |
| C9 | C10 | 1.527696 |
| C9 | H31 | 1.093401 |
| C9 | C11 | 1.530137 |
| C9 | H30 | 1.090377 |
| C10 | H32 | 1.090433 |
| C10 | H33 | 1.093421 |
| C10 | C12 | 1.529427 |
| C11 | H34 | 1.094543 |
| C11 | C13 | 1.482822 |
| C11 | H35 | 1.092277 |
| C12 | H36 | 1.094581 |
| C12 | C14 | 1.482579 |
| C12 | H37 | 1.092264 |
| C13 | C15 | 1.482822 |
| C13 | C14 | 1.333978 |
| C14 | C16 | 1.481747 |
| C17 | C18 | 1.387945 |
| C17 | C19 | 1.383136 |
| C18 | H38 | 1.082163 |
| C18 | C20 | 1.387844 |
| C19 | C22 | 1.378197 |
| C20 | C24 | 1.396459 |
| C21 | C23 | 1.525120 |
| C21 | H40 | 1.092045 |
| C21 | C25 | 1.525271 |
| C21 | H39 | 1.093822 |
| C22 | C24 | 1.382991 |
| C22 | H43 | 1.081839 |
| C23 | H41 | 1.093847 |
| C23 | H42 | 1.093415 |
| C23 | C26 | 1.511978 |
| C25 | H45 | 1.094390 |
| C25 | C27 | 1.523075 |
| C25 | H44 | 1.093359 |
| C26 | H46 | 1.091044 |
| C26 | H47 | 1.092231 |
| C27 | H49 | 1.092944 |
| C27 | H50 | 1.090805 |
| C27 | H48 | 1.090727 |
| C28 | H51 | 1.091999 |
| C28 | C29 | 1.517491 |
| C28 | H52 | 1.093295 |
Solvation input
| CPCM Dielectric | -0.04434179Eh |
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 | -1805.20454771 | Eh |
| Nuclear Repulsion | 3135.74749368 | Eh |
| Electronic Energy | -4940.95204139 | Eh |
| One Electron Energy | -8709.97805616 | Eh |
| Two Electron Energy | 3769.02601477 | Eh |
| Potential Energy | -3604.15620364 | Eh |
| Kinetic Energy | 1798.95165593 | Eh |
| Virial Ratio | 2.00347585 | |
| Dispersion correction | -0.031512888 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.02562 | 12.37531 | -1.65031 |
| y | -20.54237 | 19.79979 | -0.74258 |
| z | 20.38517 | -19.84308 | 0.54209 |
| μ [Debye] | 4.80179 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20454771 | Eh |
| Final Single Point Energy | -1805.2360606 | |
| CPCM Dielectric | -0.04434179 | Eh |
| Nuclear Repulsion | 3135.74749368 | Eh |
| Dispersion correction | -0.031512888 | Eh |
Report data
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