GENERAL INFO
| Title: | flumiclorac-pentyl_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363873 |
| 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 | 1.721376 |
| F2 | C19 | 1.335472 |
| O3 | C15 | 1.202218 |
| O4 | C16 | 1.202885 |
| O5 | C28 | 1.403804 |
| O5 | C20 | 1.343927 |
| O6 | C26 | 1.441893 |
| O6 | C29 | 1.314725 |
| O7 | C29 | 1.205193 |
| N8 | C16 | 1.392262 |
| N8 | C17 | 1.403160 |
| N8 | C15 | 1.392051 |
| C9 | C10 | 1.527746 |
| C9 | C11 | 1.530010 |
| C9 | H30 | 1.093808 |
| C9 | H31 | 1.090883 |
| C10 | C12 | 1.530031 |
| C10 | H32 | 1.093853 |
| C10 | H33 | 1.090889 |
| C11 | C13 | 1.482982 |
| C11 | H35 | 1.094735 |
| C11 | H34 | 1.092692 |
| C12 | H37 | 1.094830 |
| C12 | H36 | 1.092754 |
| C12 | C14 | 1.482995 |
| C13 | C15 | 1.483992 |
| C13 | C14 | 1.333815 |
| C14 | C16 | 1.483542 |
| C17 | C19 | 1.381739 |
| C17 | C18 | 1.389382 |
| C18 | H38 | 1.082127 |
| C18 | C20 | 1.387525 |
| C19 | C22 | 1.379382 |
| C20 | C24 | 1.397974 |
| C21 | C25 | 1.524572 |
| C21 | H40 | 1.094593 |
| C21 | H39 | 1.095835 |
| C21 | C23 | 1.526676 |
| C22 | H43 | 1.081989 |
| C22 | C24 | 1.381578 |
| C23 | H42 | 1.093773 |
| C23 | C26 | 1.515784 |
| C23 | H41 | 1.094903 |
| C25 | C27 | 1.521117 |
| C25 | H45 | 1.094486 |
| C25 | H44 | 1.092273 |
| C26 | H46 | 1.091679 |
| C26 | H47 | 1.089126 |
| C27 | H49 | 1.092422 |
| C27 | H48 | 1.091986 |
| C27 | H50 | 1.091442 |
| C28 | H51 | 1.092711 |
| C28 | C29 | 1.516255 |
| C28 | H52 | 1.094299 |
Solvation input
| CPCM Dielectric | -0.03599507Eh |
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 | -1805.21436903 | Eh |
| Nuclear Repulsion | 3121.52304182 | Eh |
| Electronic Energy | -4926.73741085 | Eh |
| One Electron Energy | -8681.21146626 | Eh |
| Two Electron Energy | 3754.47405541 | Eh |
| Potential Energy | -3604.16516619 | Eh |
| Kinetic Energy | 1798.95079716 | Eh |
| Virial Ratio | 2.00348179 | |
| Dispersion correction | -0.030939791 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.46238 | 13.00411 | -1.45827 |
| y | -5.41310 | 4.98418 | -0.42893 |
| z | 32.26040 | -31.14313 | 1.11727 |
| μ [Debye] | 4.79506 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21436903 | Eh |
| Final Single Point Energy | -1805.24530882 | |
| CPCM Dielectric | -0.03599507 | Eh |
| Nuclear Repulsion | 3121.52304182 | Eh |
| Dispersion correction | -0.030939791 | Eh |
Report data
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