GENERAL INFO
| Title: | flumiclorac-pentyl_CONF372_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363921 |
| 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 | 1.720743 |
| F2 | C19 | 1.335062 |
| O3 | C15 | 1.201794 |
| O4 | C16 | 1.203052 |
| O5 | C20 | 1.349104 |
| O5 | C28 | 1.406989 |
| O6 | C26 | 1.440075 |
| O6 | C29 | 1.315425 |
| O7 | C29 | 1.204679 |
| N8 | C15 | 1.394114 |
| N8 | C17 | 1.402002 |
| N8 | C16 | 1.392892 |
| C9 | H30 | 1.093713 |
| C9 | C11 | 1.530075 |
| C9 | H31 | 1.090711 |
| C9 | C10 | 1.528159 |
| C10 | H33 | 1.090741 |
| C10 | H32 | 1.093847 |
| C10 | C12 | 1.529262 |
| C11 | H34 | 1.092595 |
| C11 | H35 | 1.094877 |
| C11 | C13 | 1.482821 |
| C12 | C14 | 1.483261 |
| C12 | H37 | 1.094803 |
| C12 | H36 | 1.092740 |
| C13 | C15 | 1.484249 |
| C13 | C14 | 1.333600 |
| C14 | C16 | 1.481402 |
| C17 | C19 | 1.384008 |
| C17 | C18 | 1.387963 |
| C18 | C20 | 1.386255 |
| C18 | H38 | 1.081492 |
| C19 | C22 | 1.378731 |
| C20 | C24 | 1.395001 |
| C21 | C23 | 1.527216 |
| C21 | C25 | 1.527134 |
| C21 | H39 | 1.093785 |
| C21 | H40 | 1.094774 |
| C22 | C24 | 1.383418 |
| C22 | H43 | 1.082005 |
| C23 | H41 | 1.092173 |
| C23 | H42 | 1.095580 |
| C23 | C26 | 1.514609 |
| C25 | H45 | 1.093540 |
| C25 | H44 | 1.094712 |
| C25 | C27 | 1.521749 |
| C26 | H47 | 1.091551 |
| C26 | H46 | 1.090014 |
| C27 | H49 | 1.091208 |
| C27 | H48 | 1.090589 |
| C27 | H50 | 1.091236 |
| C28 | H51 | 1.092749 |
| C28 | H52 | 1.093035 |
| C28 | C29 | 1.517236 |
Solvation input
| CPCM Dielectric | -0.03693082Eh |
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 | -1805.21285656 | Eh |
| Nuclear Repulsion | 3131.05244892 | Eh |
| Electronic Energy | -4936.26530548 | Eh |
| One Electron Energy | -8700.74061700 | Eh |
| Two Electron Energy | 3764.47531152 | Eh |
| Potential Energy | -3604.17899836 | Eh |
| Kinetic Energy | 1798.96614180 | Eh |
| Virial Ratio | 2.00347239 | |
| Dispersion correction | -0.030959799 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.18629 | 20.70827 | -1.47802 |
| y | 34.66272 | -33.78175 | 0.88098 |
| z | -12.39259 | 12.19160 | -0.20099 |
| μ [Debye] | 4.40330 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21285656 | Eh |
| Final Single Point Energy | -1805.24381636 | |
| CPCM Dielectric | -0.03693082 | Eh |
| Nuclear Repulsion | 3131.05244892 | Eh |
| Dispersion correction | -0.030959799 | Eh |
Report data
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