GENERAL INFO
| Title: | flumiclorac-pentyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364052 |
| 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 | 1.721276 |
| F2 | C19 | 1.335384 |
| O3 | C15 | 1.202816 |
| O4 | C16 | 1.201922 |
| O5 | C20 | 1.346612 |
| O5 | C28 | 1.406788 |
| O6 | C29 | 1.316904 |
| O6 | C26 | 1.441306 |
| O7 | C29 | 1.204324 |
| N8 | C17 | 1.403406 |
| N8 | C16 | 1.395001 |
| N8 | C15 | 1.392650 |
| C9 | C11 | 1.529738 |
| C9 | H31 | 1.093897 |
| C9 | H30 | 1.090966 |
| C9 | C10 | 1.528366 |
| C10 | H32 | 1.091029 |
| C10 | H33 | 1.094002 |
| C10 | C12 | 1.529742 |
| C11 | C13 | 1.483229 |
| C11 | H34 | 1.095047 |
| C11 | H35 | 1.092705 |
| C12 | C14 | 1.483122 |
| C12 | H37 | 1.092716 |
| C12 | H36 | 1.094935 |
| C13 | C15 | 1.483145 |
| C13 | C14 | 1.333499 |
| C14 | C16 | 1.482693 |
| C17 | C19 | 1.383154 |
| C17 | C18 | 1.389311 |
| C18 | H38 | 1.082096 |
| C18 | C20 | 1.388694 |
| C19 | C22 | 1.378968 |
| C20 | C24 | 1.396780 |
| C21 | H39 | 1.095542 |
| C21 | H40 | 1.093413 |
| C21 | C25 | 1.523849 |
| C21 | C23 | 1.524429 |
| C22 | H43 | 1.081911 |
| C22 | C24 | 1.382325 |
| C23 | H42 | 1.093423 |
| C23 | H41 | 1.094473 |
| C23 | C26 | 1.514050 |
| C25 | H44 | 1.094672 |
| C25 | C27 | 1.520957 |
| C25 | H45 | 1.094314 |
| C26 | H46 | 1.090054 |
| C26 | H47 | 1.089971 |
| C27 | H50 | 1.092056 |
| C27 | H49 | 1.091878 |
| C27 | H48 | 1.091215 |
| C28 | C29 | 1.518479 |
| C28 | H52 | 1.093030 |
| C28 | H51 | 1.092953 |
Solvation input
| CPCM Dielectric | -0.03662451Eh |
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 | -1805.21558185 | Eh |
| Nuclear Repulsion | 3148.60490611 | Eh |
| Electronic Energy | -4953.82048796 | Eh |
| One Electron Energy | -8735.77528264 | Eh |
| Two Electron Energy | 3781.95479467 | Eh |
| Potential Energy | -3604.16597521 | Eh |
| Kinetic Energy | 1798.95039337 | Eh |
| Virial Ratio | 2.00348269 | |
| Dispersion correction | -0.032101033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.55110 | 20.09949 | -1.45161 |
| y | -20.51362 | 19.74193 | -0.77169 |
| z | -18.79872 | 18.56296 | -0.23576 |
| μ [Debye] | 4.22143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21558185 | Eh |
| Final Single Point Energy | -1805.24768288 | |
| CPCM Dielectric | -0.03662451 | Eh |
| Nuclear Repulsion | 3148.60490611 | Eh |
| Dispersion correction | -0.032101033 | Eh |
Report data
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