GENERAL INFO
| Title: | flumiclorac-pentyl_CONF934_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363850 |
| 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 | 1.721629 |
| F2 | C19 | 1.335260 |
| O3 | C15 | 1.202367 |
| O4 | C16 | 1.201897 |
| O5 | C20 | 1.344148 |
| O5 | C28 | 1.402259 |
| O6 | C29 | 1.318444 |
| O6 | C26 | 1.440795 |
| O7 | C29 | 1.202752 |
| N8 | C17 | 1.403428 |
| N8 | C16 | 1.393329 |
| N8 | C15 | 1.393645 |
| C9 | H30 | 1.090887 |
| C9 | H31 | 1.093867 |
| C9 | C10 | 1.527926 |
| C9 | C11 | 1.529955 |
| C10 | H33 | 1.093795 |
| C10 | H32 | 1.090868 |
| C10 | C12 | 1.530035 |
| C11 | C13 | 1.483546 |
| C11 | H34 | 1.095136 |
| C11 | H35 | 1.092936 |
| C12 | C14 | 1.483213 |
| C12 | H37 | 1.092764 |
| C12 | H36 | 1.094917 |
| C13 | C15 | 1.483335 |
| C13 | C14 | 1.333581 |
| C14 | C16 | 1.483552 |
| C17 | C18 | 1.389491 |
| C17 | C19 | 1.382677 |
| C18 | H38 | 1.081355 |
| C18 | C20 | 1.387235 |
| C19 | C22 | 1.379244 |
| C20 | C24 | 1.397368 |
| C21 | C23 | 1.523903 |
| C21 | H40 | 1.094419 |
| C21 | H39 | 1.095617 |
| C21 | C25 | 1.523002 |
| C22 | H43 | 1.081984 |
| C22 | C24 | 1.381623 |
| C23 | H42 | 1.093537 |
| C23 | C26 | 1.514308 |
| C23 | H41 | 1.094721 |
| C25 | C27 | 1.521052 |
| C25 | H45 | 1.094391 |
| C25 | H44 | 1.094486 |
| C26 | H47 | 1.089842 |
| C26 | H46 | 1.091316 |
| C27 | H48 | 1.091952 |
| C27 | H50 | 1.091151 |
| C27 | H49 | 1.092049 |
| C28 | H52 | 1.092635 |
| C28 | C29 | 1.514817 |
| C28 | H51 | 1.095244 |
Solvation input
| CPCM Dielectric | -0.03958879Eh |
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 | -1805.21801402 | Eh |
| Nuclear Repulsion | 2916.67338182 | Eh |
| Electronic Energy | -4721.89139584 | Eh |
| One Electron Energy | -8271.80987345 | Eh |
| Two Electron Energy | 3549.91847761 | Eh |
| Potential Energy | -3604.17873910 | Eh |
| Kinetic Energy | 1798.96072507 | Eh |
| Virial Ratio | 2.00347828 | |
| Dispersion correction | -0.024798266 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.08763 | -1.70678 | -1.61915 |
| y | -47.28592 | 44.44916 | -2.83675 |
| z | -38.67666 | 37.87525 | -0.80141 |
| μ [Debye] | 8.54856 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21801402 | Eh |
| Final Single Point Energy | -1805.24281229 | |
| CPCM Dielectric | -0.03958879 | Eh |
| Nuclear Repulsion | 2916.67338182 | Eh |
| Dispersion correction | -0.024798266 | Eh |
Report data
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