GENERAL INFO
| Title: | flumiclorac-pentyl_CONF437_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363903 |
| 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 | 1.721355 |
| F2 | C19 | 1.335427 |
| O3 | C15 | 1.201974 |
| O4 | C16 | 1.202678 |
| O5 | C20 | 1.345067 |
| O5 | C28 | 1.405431 |
| O6 | C29 | 1.312696 |
| O6 | C26 | 1.440142 |
| O7 | C29 | 1.205010 |
| N8 | C17 | 1.403215 |
| N8 | C15 | 1.392916 |
| N8 | C16 | 1.392445 |
| C9 | H30 | 1.090638 |
| C9 | H31 | 1.093808 |
| C9 | C11 | 1.529948 |
| C9 | C10 | 1.528201 |
| C10 | H32 | 1.090663 |
| C10 | H33 | 1.093655 |
| C10 | C12 | 1.529859 |
| C11 | C13 | 1.483645 |
| C11 | H34 | 1.094941 |
| C11 | H35 | 1.092729 |
| C12 | H37 | 1.092696 |
| C12 | H36 | 1.094944 |
| C12 | C14 | 1.483641 |
| C13 | C15 | 1.484232 |
| C13 | C14 | 1.333523 |
| C14 | C16 | 1.483456 |
| C17 | C19 | 1.382037 |
| C17 | C18 | 1.388278 |
| C18 | H38 | 1.082335 |
| C18 | C20 | 1.387515 |
| C19 | C22 | 1.378920 |
| C20 | C24 | 1.397390 |
| C21 | H39 | 1.094595 |
| C21 | C23 | 1.524782 |
| C21 | C25 | 1.525595 |
| C21 | H40 | 1.095038 |
| C22 | H43 | 1.081996 |
| C22 | C24 | 1.382553 |
| C23 | C26 | 1.511021 |
| C23 | H42 | 1.092988 |
| C23 | H41 | 1.094387 |
| C25 | H45 | 1.094199 |
| C25 | C27 | 1.522864 |
| C25 | H44 | 1.092879 |
| C26 | H46 | 1.092206 |
| C26 | H47 | 1.092588 |
| C27 | H50 | 1.092504 |
| C27 | H48 | 1.091295 |
| C27 | H49 | 1.091224 |
| C28 | C29 | 1.517620 |
| C28 | H51 | 1.091812 |
| C28 | H52 | 1.093780 |
Solvation input
| CPCM Dielectric | -0.03590238Eh |
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 | -1805.21651279 | Eh |
| Nuclear Repulsion | 3032.28714915 | Eh |
| Electronic Energy | -4837.50366194 | Eh |
| One Electron Energy | -8502.89683760 | Eh |
| Two Electron Energy | 3665.39317566 | Eh |
| Potential Energy | -3604.17987163 | Eh |
| Kinetic Energy | 1798.96335884 | Eh |
| Virial Ratio | 2.00347598 | |
| Dispersion correction | -0.026676780 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.62204 | 14.12062 | -1.50142 |
| y | 26.38712 | -25.54980 | 0.83731 |
| z | -32.69356 | 32.04903 | -0.64453 |
| μ [Debye] | 4.66666 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21651279 | Eh |
| Final Single Point Energy | -1805.24318957 | |
| CPCM Dielectric | -0.03590238 | Eh |
| Nuclear Repulsion | 3032.28714915 | Eh |
| Dispersion correction | -0.026676780 | Eh |
Report data
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