GENERAL INFO
| Title: | flumiclorac-pentyl_CONF182_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363995 |
| 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 | 1.721573 |
| F2 | C19 | 1.335004 |
| O3 | C15 | 1.202248 |
| O4 | C16 | 1.202582 |
| O5 | C28 | 1.404790 |
| O5 | C20 | 1.344152 |
| O6 | C26 | 1.439892 |
| O6 | C29 | 1.312511 |
| O7 | C29 | 1.205089 |
| N8 | C17 | 1.403161 |
| N8 | C15 | 1.393054 |
| N8 | C16 | 1.394186 |
| C9 | H31 | 1.090979 |
| C9 | H30 | 1.093975 |
| C9 | C10 | 1.528459 |
| C9 | C11 | 1.529488 |
| C10 | C12 | 1.530002 |
| C10 | H33 | 1.091079 |
| C10 | H32 | 1.094023 |
| C11 | H34 | 1.092643 |
| C11 | C13 | 1.482891 |
| C11 | H35 | 1.094880 |
| C12 | C14 | 1.483472 |
| C12 | H37 | 1.094966 |
| C12 | H36 | 1.092668 |
| C13 | C15 | 1.483215 |
| C13 | C14 | 1.333717 |
| C14 | C16 | 1.483295 |
| C17 | C19 | 1.382833 |
| C17 | C18 | 1.389315 |
| C18 | H38 | 1.082133 |
| C18 | C20 | 1.388126 |
| C19 | C22 | 1.378899 |
| C20 | C24 | 1.397607 |
| C21 | H39 | 1.094480 |
| C21 | C25 | 1.523218 |
| C21 | C23 | 1.524119 |
| C21 | H40 | 1.096020 |
| C22 | H43 | 1.082064 |
| C22 | C24 | 1.381961 |
| C23 | C26 | 1.510723 |
| C23 | H42 | 1.093982 |
| C23 | H41 | 1.094448 |
| C25 | H44 | 1.094273 |
| C25 | C27 | 1.520672 |
| C25 | H45 | 1.094517 |
| C26 | H46 | 1.092619 |
| C26 | H47 | 1.092497 |
| C27 | H50 | 1.091067 |
| C27 | H48 | 1.091974 |
| C27 | H49 | 1.091965 |
| C28 | H52 | 1.094371 |
| C28 | C29 | 1.516754 |
| C28 | H51 | 1.092493 |
Solvation input
| CPCM Dielectric | -0.03608736Eh |
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 | -1805.21800612 | Eh |
| Nuclear Repulsion | 3013.40715694 | Eh |
| Electronic Energy | -4818.62516306 | Eh |
| One Electron Energy | -8465.17128368 | Eh |
| Two Electron Energy | 3646.54612062 | Eh |
| Potential Energy | -3604.17220664 | Eh |
| Kinetic Energy | 1798.95420053 | Eh |
| Virial Ratio | 2.00348191 | |
| Dispersion correction | -0.026404039 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.44049 | -5.76856 | -1.32807 |
| y | -13.06688 | 12.63785 | -0.42903 |
| z | 35.19639 | -34.03678 | 1.15961 |
| μ [Debye] | 4.61219 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21800612 | Eh |
| Final Single Point Energy | -1805.24441015 | |
| CPCM Dielectric | -0.03608736 | Eh |
| Nuclear Repulsion | 3013.40715694 | Eh |
| Dispersion correction | -0.026404039 | Eh |
Report data
This HTML file
