GENERAL INFO
| Title: | flumiclorac-pentyl_CONF348_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/289037 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721326 |
| F2 | C19 | 1.335285 |
| O3 | C15 | 1.202301 |
| O4 | C16 | 1.202599 |
| O5 | C28 | 1.405416 |
| O5 | C20 | 1.344436 |
| O6 | C26 | 1.440955 |
| O6 | C29 | 1.312950 |
| O7 | C29 | 1.205208 |
| N8 | C17 | 1.403283 |
| N8 | C16 | 1.393399 |
| N8 | C15 | 1.392659 |
| C9 | C11 | 1.529823 |
| C9 | C10 | 1.527817 |
| C9 | H31 | 1.093863 |
| C9 | H30 | 1.090971 |
| C10 | C12 | 1.529813 |
| C10 | H33 | 1.093886 |
| C10 | H32 | 1.091087 |
| C11 | C13 | 1.482776 |
| C11 | H34 | 1.094866 |
| C11 | H35 | 1.092647 |
| C12 | C14 | 1.483295 |
| C12 | H36 | 1.095050 |
| C12 | H37 | 1.092684 |
| C13 | C15 | 1.483987 |
| C13 | C14 | 1.333681 |
| C14 | C16 | 1.483297 |
| C17 | C18 | 1.389285 |
| C17 | C19 | 1.382282 |
| C18 | C20 | 1.387711 |
| C18 | H38 | 1.082053 |
| C19 | C22 | 1.379475 |
| C20 | C24 | 1.397943 |
| C21 | C25 | 1.526003 |
| C21 | C23 | 1.524547 |
| C21 | H40 | 1.095640 |
| C21 | H39 | 1.093266 |
| C22 | C24 | 1.382085 |
| C22 | H43 | 1.082037 |
| C23 | C26 | 1.510537 |
| C23 | H41 | 1.094598 |
| C23 | H42 | 1.093114 |
| C25 | C27 | 1.521994 |
| C25 | H45 | 1.094495 |
| C25 | H44 | 1.093282 |
| C26 | H47 | 1.092322 |
| C26 | H46 | 1.092155 |
| C27 | H50 | 1.092368 |
| C27 | H48 | 1.091163 |
| C27 | H49 | 1.091076 |
| C28 | C29 | 1.517038 |
| C28 | H52 | 1.094379 |
| C28 | H51 | 1.092503 |
Solvation input
| CPCM Dielectric | -0.03582544Eh |
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 | -1805.21679685 | Eh |
| Nuclear Repulsion | 3009.60368917 | Eh |
| Electronic Energy | -4814.82048602 | Eh |
| One Electron Energy | -8457.54672683 | Eh |
| Two Electron Energy | 3642.72624080 | Eh |
| Potential Energy | -3604.17018235 | Eh |
| Kinetic Energy | 1798.95338550 | Eh |
| Virial Ratio | 2.00348170 | |
| Dispersion correction | -0.026480234 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.19967 | 5.73077 | -1.46890 |
| y | -30.54443 | 29.85863 | -0.68580 |
| z | -28.46098 | 27.82384 | -0.63715 |
| μ [Debye] | 4.42736 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21679685 | Eh |
| CPCM Dielectric | -0.03582544 | Eh |
| Nuclear Repulsion | 3009.60368917 | Eh |
| Dispersion correction | -0.026480234 | Eh |
Report data
This HTML file
