GENERAL INFO
| Title: | flumiclorac-pentyl_CONF254_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363962 |
| 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 | 1.721838 |
| F2 | C19 | 1.335287 |
| O3 | C15 | 1.202707 |
| O4 | C16 | 1.201981 |
| O5 | C28 | 1.402538 |
| O5 | C20 | 1.344706 |
| O6 | C26 | 1.441480 |
| O6 | C29 | 1.317533 |
| O7 | C29 | 1.202796 |
| N8 | C17 | 1.403655 |
| N8 | C15 | 1.393359 |
| N8 | C16 | 1.393921 |
| C9 | C11 | 1.529690 |
| C9 | H30 | 1.090801 |
| C9 | C10 | 1.527968 |
| C9 | H31 | 1.093713 |
| C10 | H32 | 1.090742 |
| C10 | H33 | 1.093703 |
| C10 | C12 | 1.530016 |
| C11 | H34 | 1.095224 |
| C11 | H35 | 1.092578 |
| C11 | C13 | 1.483333 |
| C12 | H36 | 1.094993 |
| C12 | H37 | 1.092529 |
| C12 | C14 | 1.483064 |
| C13 | C15 | 1.482325 |
| C13 | C14 | 1.333440 |
| C14 | C16 | 1.484074 |
| C17 | C18 | 1.389252 |
| C17 | C19 | 1.383213 |
| C18 | H38 | 1.082028 |
| C18 | C20 | 1.387727 |
| C19 | C22 | 1.378758 |
| C20 | C24 | 1.397174 |
| C21 | C25 | 1.525505 |
| C21 | C23 | 1.526428 |
| C21 | H39 | 1.095493 |
| C21 | H40 | 1.094722 |
| C22 | H43 | 1.081941 |
| C22 | C24 | 1.382029 |
| C23 | H42 | 1.094035 |
| C23 | H41 | 1.092824 |
| C23 | C26 | 1.516418 |
| C25 | H44 | 1.091988 |
| C25 | C27 | 1.522213 |
| C25 | H45 | 1.095210 |
| C26 | H47 | 1.091196 |
| C26 | H46 | 1.090153 |
| C27 | H49 | 1.092210 |
| C27 | H50 | 1.092126 |
| C27 | H48 | 1.091236 |
| C28 | H52 | 1.092110 |
| C28 | C29 | 1.515966 |
| C28 | H51 | 1.095169 |
Solvation input
| CPCM Dielectric | -0.03997497Eh |
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 | -1805.21550174 | Eh |
| Nuclear Repulsion | 3075.92090746 | Eh |
| Electronic Energy | -4881.13640919 | Eh |
| One Electron Energy | -8590.48275195 | Eh |
| Two Electron Energy | 3709.34634276 | Eh |
| Potential Energy | -3604.16350384 | Eh |
| Kinetic Energy | 1798.94800210 | Eh |
| Virial Ratio | 2.00348398 | |
| Dispersion correction | -0.029151045 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.81804 | 27.99834 | -1.81970 |
| y | -51.69957 | 48.77903 | -2.92054 |
| z | -15.75225 | 15.49343 | -0.25882 |
| μ [Debye] | 8.77118 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21550174 | Eh |
| Final Single Point Energy | -1805.24465278 | |
| CPCM Dielectric | -0.03997497 | Eh |
| Nuclear Repulsion | 3075.92090746 | Eh |
| Dispersion correction | -0.029151045 | Eh |
Report data
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