GENERAL INFO
| Title: | flumiclorac-pentyl_CONF328_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363936 |
| 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 | 1.721959 |
| F2 | C19 | 1.335168 |
| O3 | C15 | 1.202716 |
| O4 | C16 | 1.202126 |
| O5 | C28 | 1.405492 |
| O5 | C20 | 1.344314 |
| O6 | C29 | 1.312744 |
| O6 | C26 | 1.440801 |
| O7 | C29 | 1.205307 |
| N8 | C17 | 1.403020 |
| N8 | C16 | 1.393101 |
| N8 | C15 | 1.392972 |
| C9 | H31 | 1.093706 |
| C9 | C10 | 1.527777 |
| C9 | C11 | 1.529701 |
| C9 | H30 | 1.090897 |
| C10 | H32 | 1.090807 |
| C10 | H33 | 1.093828 |
| C10 | C12 | 1.529997 |
| C11 | H35 | 1.092730 |
| C11 | H34 | 1.094974 |
| C11 | C13 | 1.482975 |
| C12 | C14 | 1.483391 |
| C12 | H37 | 1.092670 |
| C12 | H36 | 1.094802 |
| C13 | C15 | 1.483331 |
| C13 | C14 | 1.333700 |
| C14 | C16 | 1.483967 |
| C17 | C19 | 1.382093 |
| C17 | C18 | 1.389138 |
| C18 | H38 | 1.081932 |
| C18 | C20 | 1.387298 |
| C19 | C22 | 1.379556 |
| C20 | C24 | 1.397531 |
| C21 | C23 | 1.526825 |
| C21 | H40 | 1.094089 |
| C21 | H39 | 1.094285 |
| C21 | C25 | 1.525216 |
| C22 | H43 | 1.082030 |
| C22 | C24 | 1.382251 |
| C23 | H42 | 1.093488 |
| C23 | C26 | 1.511604 |
| C23 | H41 | 1.093928 |
| C25 | C27 | 1.521203 |
| C25 | H45 | 1.094951 |
| C25 | H44 | 1.093489 |
| C26 | H47 | 1.091438 |
| C26 | H46 | 1.092374 |
| C27 | H49 | 1.091871 |
| C27 | H48 | 1.091884 |
| C27 | H50 | 1.091256 |
| C28 | H52 | 1.092311 |
| C28 | H51 | 1.094109 |
| C28 | C29 | 1.517302 |
Solvation input
| CPCM Dielectric | -0.03606534Eh |
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 | -1805.21688029 | Eh |
| Nuclear Repulsion | 3016.31522787 | Eh |
| Electronic Energy | -4821.53210816 | Eh |
| One Electron Energy | -8470.96999341 | Eh |
| Two Electron Energy | 3649.43788525 | Eh |
| Potential Energy | -3604.17213449 | Eh |
| Kinetic Energy | 1798.95525420 | Eh |
| Virial Ratio | 2.00348070 | |
| Dispersion correction | -0.026802725 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.44902 | 1.94243 | -1.50658 |
| y | -36.13070 | 35.20561 | -0.92509 |
| z | -20.81096 | 20.47986 | -0.33109 |
| μ [Debye] | 4.57186 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21688029 | Eh |
| Final Single Point Energy | -1805.24368301 | |
| CPCM Dielectric | -0.03606534 | Eh |
| Nuclear Repulsion | 3016.31522787 | Eh |
| Dispersion correction | -0.026802725 | Eh |
Report data
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