GENERAL INFO
| Title: | flumiclorac-pentyl_CONF327_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289050 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721515 |
| F2 | C19 | 1.335288 |
| O3 | C15 | 1.202219 |
| O4 | C16 | 1.202575 |
| O5 | C28 | 1.404958 |
| O5 | C20 | 1.344530 |
| O6 | C26 | 1.441005 |
| O6 | C29 | 1.312610 |
| O7 | C29 | 1.205161 |
| N8 | C17 | 1.403377 |
| N8 | C16 | 1.393583 |
| N8 | C15 | 1.392301 |
| C9 | C11 | 1.529808 |
| C9 | C10 | 1.527791 |
| C9 | H30 | 1.093614 |
| C9 | H31 | 1.090770 |
| C10 | C12 | 1.529765 |
| C10 | H32 | 1.093645 |
| C10 | H33 | 1.090838 |
| C11 | C13 | 1.482714 |
| C11 | H35 | 1.094739 |
| C11 | H34 | 1.092473 |
| C12 | C14 | 1.483395 |
| C12 | H37 | 1.094730 |
| C12 | H36 | 1.092488 |
| C13 | C15 | 1.484203 |
| C13 | C14 | 1.333547 |
| C14 | C16 | 1.482983 |
| C17 | C18 | 1.389315 |
| C17 | C19 | 1.382354 |
| C18 | C20 | 1.387630 |
| C18 | H38 | 1.081916 |
| C19 | C22 | 1.379508 |
| C20 | C24 | 1.397912 |
| C21 | C25 | 1.525614 |
| C21 | C23 | 1.524479 |
| C21 | H40 | 1.095485 |
| C21 | H39 | 1.093210 |
| C22 | C24 | 1.382195 |
| C22 | H43 | 1.082017 |
| C23 | C26 | 1.510049 |
| C23 | H41 | 1.094383 |
| C23 | H42 | 1.092912 |
| C25 | C27 | 1.522014 |
| C25 | H45 | 1.094240 |
| C25 | H44 | 1.093052 |
| C26 | H46 | 1.092401 |
| C26 | H47 | 1.092276 |
| C27 | H48 | 1.092177 |
| C27 | H49 | 1.091147 |
| C27 | H50 | 1.090838 |
| C28 | C29 | 1.516220 |
| C28 | H52 | 1.094448 |
| C28 | H51 | 1.092354 |
Solvation input
| CPCM Dielectric | -0.03588742Eh |
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 | -1805.21685919 | Eh |
| Nuclear Repulsion | 3010.80350613 | Eh |
| Electronic Energy | -4816.02036533 | Eh |
| One Electron Energy | -8459.92636960 | Eh |
| Two Electron Energy | 3643.90600427 | Eh |
| Potential Energy | -3604.18005123 | Eh |
| Kinetic Energy | 1798.96319204 | Eh |
| Virial Ratio | 2.00347626 | |
| Dispersion correction | -0.026466426 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.12371 | 6.63624 | -1.48746 |
| y | -28.74158 | 28.10471 | -0.63687 |
| z | -31.20135 | 30.46506 | -0.73629 |
| μ [Debye] | 4.51860 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21685919 | Eh |
| CPCM Dielectric | -0.03588742 | Eh |
| Nuclear Repulsion | 3010.80350613 | Eh |
| Dispersion correction | -0.026466426 | Eh |
Report data
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