GENERAL INFO
| Title: | flumiclorac-pentyl_CONF106_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364045 |
| 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 | 1.721717 |
| F2 | C19 | 1.335435 |
| O3 | C15 | 1.202768 |
| O4 | C16 | 1.202668 |
| O5 | C20 | 1.343764 |
| O5 | C28 | 1.405039 |
| O6 | C29 | 1.312572 |
| O6 | C26 | 1.441499 |
| O7 | C29 | 1.205280 |
| N8 | C16 | 1.392851 |
| N8 | C15 | 1.393699 |
| N8 | C17 | 1.403106 |
| C9 | H30 | 1.094230 |
| C9 | C10 | 1.528546 |
| C9 | H31 | 1.090892 |
| C9 | C11 | 1.528991 |
| C10 | C12 | 1.530138 |
| C10 | H33 | 1.090821 |
| C10 | H32 | 1.093829 |
| C11 | C13 | 1.482845 |
| C11 | H35 | 1.095005 |
| C11 | H34 | 1.093031 |
| C12 | H36 | 1.092936 |
| C12 | C14 | 1.483176 |
| C12 | H37 | 1.095180 |
| C13 | C15 | 1.482324 |
| C13 | C14 | 1.333779 |
| C14 | C16 | 1.484049 |
| C17 | C18 | 1.388948 |
| C17 | C19 | 1.382096 |
| C18 | C20 | 1.386497 |
| C18 | H38 | 1.080915 |
| C19 | C22 | 1.378866 |
| C20 | C24 | 1.398083 |
| C21 | H39 | 1.095138 |
| C21 | C23 | 1.526118 |
| C21 | H40 | 1.092512 |
| C21 | C25 | 1.527374 |
| C22 | H43 | 1.081930 |
| C22 | C24 | 1.382207 |
| C23 | H42 | 1.091892 |
| C23 | C26 | 1.518180 |
| C23 | H41 | 1.094568 |
| C25 | H44 | 1.094812 |
| C25 | C27 | 1.521466 |
| C25 | H45 | 1.093494 |
| C26 | H47 | 1.089181 |
| C26 | H46 | 1.092143 |
| C27 | H50 | 1.091703 |
| C27 | H49 | 1.092105 |
| C27 | H48 | 1.091157 |
| C28 | H51 | 1.095709 |
| C28 | H52 | 1.091232 |
| C28 | C29 | 1.517504 |
Solvation input
| CPCM Dielectric | -0.03737626Eh |
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 | -1805.21309154 | Eh |
| Nuclear Repulsion | 3134.57993194 | Eh |
| Electronic Energy | -4939.79302348 | Eh |
| One Electron Energy | -8706.75403018 | Eh |
| Two Electron Energy | 3766.96100669 | Eh |
| Potential Energy | -3604.16341177 | Eh |
| Kinetic Energy | 1798.95032022 | Eh |
| Virial Ratio | 2.00348135 | |
| Dispersion correction | -0.032197894 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -32.78439 | 30.89753 | -1.88686 |
| y | -39.51460 | 38.46461 | -1.05000 |
| z | -21.00439 | 20.27832 | -0.72608 |
| μ [Debye] | 5.79058 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21309154 | Eh |
| Final Single Point Energy | -1805.24528944 | |
| CPCM Dielectric | -0.03737626 | Eh |
| Nuclear Repulsion | 3134.57993194 | Eh |
| Dispersion correction | -0.032197894 | Eh |
Report data
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