GENERAL INFO
| Title: | flumiclorac-pentyl_CONF159_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/364011 |
| 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 | 1.720790 |
| F2 | C19 | 1.335294 |
| O3 | C15 | 1.201907 |
| O4 | C16 | 1.202407 |
| O5 | C28 | 1.405426 |
| O5 | C20 | 1.346303 |
| O6 | C26 | 1.439100 |
| O6 | C29 | 1.320437 |
| O7 | C29 | 1.202448 |
| N8 | C15 | 1.395607 |
| N8 | C16 | 1.394193 |
| N8 | C17 | 1.402786 |
| C9 | C10 | 1.528049 |
| C9 | H31 | 1.090934 |
| C9 | C11 | 1.529563 |
| C9 | H30 | 1.093879 |
| C10 | C12 | 1.529445 |
| C10 | H33 | 1.090823 |
| C10 | H32 | 1.094402 |
| C11 | H34 | 1.092777 |
| C11 | H35 | 1.094787 |
| C11 | C13 | 1.482862 |
| C12 | H36 | 1.092729 |
| C12 | H37 | 1.094819 |
| C12 | C14 | 1.483184 |
| C13 | C15 | 1.482669 |
| C13 | C14 | 1.333691 |
| C14 | C16 | 1.483000 |
| C17 | C19 | 1.382225 |
| C17 | C18 | 1.389726 |
| C18 | H38 | 1.080540 |
| C18 | C20 | 1.387478 |
| C19 | C22 | 1.379845 |
| C20 | C24 | 1.397860 |
| C21 | H40 | 1.094043 |
| C21 | C23 | 1.523917 |
| C21 | H39 | 1.095337 |
| C21 | C25 | 1.526659 |
| C22 | C24 | 1.382281 |
| C22 | H43 | 1.081969 |
| C23 | H41 | 1.092359 |
| C23 | C26 | 1.517814 |
| C23 | H42 | 1.094900 |
| C25 | C27 | 1.522245 |
| C25 | H45 | 1.093138 |
| C25 | H44 | 1.095235 |
| C26 | H46 | 1.091822 |
| C26 | H47 | 1.089662 |
| C27 | H48 | 1.091151 |
| C27 | H50 | 1.090842 |
| C27 | H49 | 1.092449 |
| C28 | H51 | 1.092420 |
| C28 | H52 | 1.094117 |
| C28 | C29 | 1.518477 |
Solvation input
| CPCM Dielectric | -0.03900347Eh |
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 | -1805.21374304 | Eh |
| Nuclear Repulsion | 3124.56093725 | Eh |
| Electronic Energy | -4929.77468029 | Eh |
| One Electron Energy | -8686.84432409 | Eh |
| Two Electron Energy | 3757.06964380 | Eh |
| Potential Energy | -3604.16057505 | Eh |
| Kinetic Energy | 1798.94683201 | Eh |
| Virial Ratio | 2.00348366 | |
| Dispersion correction | -0.031482929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -33.26255 | 31.39082 | -1.87172 |
| y | -38.54885 | 37.70066 | -0.84819 |
| z | -34.56360 | 31.68372 | -2.87988 |
| μ [Debye] | 8.99253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21374304 | Eh |
| Final Single Point Energy | -1805.24522597 | |
| CPCM Dielectric | -0.03900347 | Eh |
| Nuclear Repulsion | 3124.56093725 | Eh |
| Dispersion correction | -0.031482929 | Eh |
Report data
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