GENERAL INFO
| Title: | flumiclorac-pentyl_CONF928_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363852 |
| 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 | 1.721502 |
| F2 | C19 | 1.335763 |
| O3 | C15 | 1.202099 |
| O4 | C16 | 1.202566 |
| O5 | C20 | 1.344345 |
| O5 | C28 | 1.402681 |
| O6 | C29 | 1.319177 |
| O6 | C26 | 1.440627 |
| O7 | C29 | 1.202750 |
| N8 | C17 | 1.402822 |
| N8 | C15 | 1.393611 |
| N8 | C16 | 1.392667 |
| C9 | H30 | 1.093963 |
| C9 | H31 | 1.090908 |
| C9 | C10 | 1.528430 |
| C9 | C11 | 1.529472 |
| C10 | H33 | 1.090890 |
| C10 | H32 | 1.093830 |
| C10 | C12 | 1.529709 |
| C11 | C13 | 1.483221 |
| C11 | H34 | 1.092550 |
| C11 | H35 | 1.094903 |
| C12 | H37 | 1.095072 |
| C12 | H36 | 1.092663 |
| C12 | C14 | 1.482787 |
| C13 | C15 | 1.483474 |
| C13 | C14 | 1.333594 |
| C14 | C16 | 1.482946 |
| C17 | C19 | 1.382405 |
| C17 | C18 | 1.389482 |
| C18 | H38 | 1.081561 |
| C18 | C20 | 1.387413 |
| C19 | C22 | 1.379303 |
| C20 | C24 | 1.398077 |
| C21 | C23 | 1.523531 |
| C21 | H40 | 1.094398 |
| C21 | H39 | 1.095574 |
| C21 | C25 | 1.523366 |
| C22 | H43 | 1.081998 |
| C22 | C24 | 1.382209 |
| C23 | H42 | 1.093662 |
| C23 | C26 | 1.514317 |
| C23 | H41 | 1.094677 |
| C25 | H45 | 1.094432 |
| C25 | H44 | 1.094463 |
| C25 | C27 | 1.520948 |
| C26 | H46 | 1.091227 |
| C26 | H47 | 1.090049 |
| C27 | H49 | 1.092006 |
| C27 | H50 | 1.091089 |
| C27 | H48 | 1.092049 |
| C28 | C29 | 1.514501 |
| C28 | H51 | 1.094937 |
| C28 | H52 | 1.092974 |
Solvation input
| CPCM Dielectric | -0.03961459Eh |
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 | -1805.21798365 | Eh |
| Nuclear Repulsion | 2909.19787376 | Eh |
| Electronic Energy | -4714.41585740 | Eh |
| One Electron Energy | -8256.78064732 | Eh |
| Two Electron Energy | 3542.36478992 | Eh |
| Potential Energy | -3604.17242153 | Eh |
| Kinetic Energy | 1798.95443788 | Eh |
| Virial Ratio | 2.00348177 | |
| Dispersion correction | -0.024680537 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.36772 | -3.85678 | -1.48906 |
| y | -57.05824 | 54.06715 | -2.99109 |
| z | -24.79964 | 24.78801 | -0.01163 |
| μ [Debye] | 8.49283 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21798365 | Eh |
| Final Single Point Energy | -1805.24266418 | |
| CPCM Dielectric | -0.03961459 | Eh |
| Nuclear Repulsion | 2909.19787376 | Eh |
| Dispersion correction | -0.024680537 | Eh |
Report data
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