GENERAL INFO
| Title: | flumiclorac-pentyl_CONF27_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363802 |
| 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 | 1.721659 |
| F2 | C19 | 1.335819 |
| O3 | C15 | 1.204322 |
| O4 | C16 | 1.204642 |
| O5 | C20 | 1.346843 |
| O5 | C28 | 1.406928 |
| O6 | C29 | 1.313981 |
| O6 | C26 | 1.445536 |
| O7 | C29 | 1.207746 |
| N8 | C15 | 1.392645 |
| N8 | C16 | 1.392868 |
| N8 | C17 | 1.403138 |
| C9 | C10 | 1.527665 |
| C9 | C11 | 1.529200 |
| C9 | H31 | 1.090538 |
| C9 | H30 | 1.093372 |
| C10 | C12 | 1.529327 |
| C10 | H33 | 1.090288 |
| C10 | H32 | 1.093744 |
| C11 | H35 | 1.094978 |
| C11 | H34 | 1.092048 |
| C11 | C13 | 1.482253 |
| C12 | C14 | 1.482676 |
| C12 | H36 | 1.092504 |
| C12 | H37 | 1.094612 |
| C13 | C14 | 1.333879 |
| C13 | C15 | 1.482956 |
| C14 | C16 | 1.481556 |
| C17 | C19 | 1.382285 |
| C17 | C18 | 1.389930 |
| C18 | H38 | 1.081450 |
| C18 | C20 | 1.386693 |
| C19 | C22 | 1.379064 |
| C20 | C24 | 1.397825 |
| C21 | C23 | 1.524267 |
| C21 | H39 | 1.094009 |
| C21 | H40 | 1.092952 |
| C21 | C25 | 1.526120 |
| C22 | C24 | 1.382060 |
| C22 | H43 | 1.081695 |
| C23 | H41 | 1.094437 |
| C23 | H42 | 1.091329 |
| C23 | C26 | 1.515440 |
| C25 | C27 | 1.522929 |
| C25 | H45 | 1.094411 |
| C25 | H44 | 1.093224 |
| C26 | H47 | 1.089199 |
| C26 | H46 | 1.091019 |
| C27 | H49 | 1.090859 |
| C27 | H48 | 1.091272 |
| C27 | H50 | 1.092728 |
| C28 | H52 | 1.090768 |
| C28 | H51 | 1.095350 |
| C28 | C29 | 1.514216 |
Solvation input
| CPCM Dielectric | -0.04597902Eh |
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 | -1805.20464156 | Eh |
| Nuclear Repulsion | 3149.78518021 | Eh |
| Electronic Energy | -4954.98982177 | Eh |
| One Electron Energy | -8737.04350672 | Eh |
| Two Electron Energy | 3782.05368494 | Eh |
| Potential Energy | -3604.14592915 | Eh |
| Kinetic Energy | 1798.94128759 | Eh |
| Virial Ratio | 2.00348169 | |
| Dispersion correction | -0.033258894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.17406 | 30.20609 | -1.96797 |
| y | -35.09918 | 34.18858 | -0.91060 |
| z | -27.63755 | 26.54376 | -1.09379 |
| μ [Debye] | 6.17322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20464156 | Eh |
| Final Single Point Energy | -1805.23790046 | |
| CPCM Dielectric | -0.04597902 | Eh |
| Nuclear Repulsion | 3149.78518021 | Eh |
| Dispersion correction | -0.033258894 | Eh |
Report data
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