GENERAL INFO
| Title: | flumiclorac-pentyl_CONF267_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363955 |
| 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 | 1.721809 |
| F2 | C19 | 1.335467 |
| O3 | C15 | 1.202175 |
| O4 | C16 | 1.202810 |
| O5 | C20 | 1.344219 |
| O5 | C28 | 1.405010 |
| O6 | C26 | 1.439284 |
| O6 | C29 | 1.313358 |
| O7 | C29 | 1.204801 |
| N8 | C16 | 1.392565 |
| N8 | C17 | 1.403595 |
| N8 | C15 | 1.392649 |
| C9 | H30 | 1.090842 |
| C9 | C10 | 1.527846 |
| C9 | H31 | 1.093606 |
| C9 | C11 | 1.529698 |
| C10 | H33 | 1.093758 |
| C10 | H32 | 1.090791 |
| C10 | C12 | 1.530379 |
| C11 | H35 | 1.092581 |
| C11 | C13 | 1.482537 |
| C11 | H34 | 1.094865 |
| C12 | H37 | 1.092507 |
| C12 | C14 | 1.483172 |
| C12 | H36 | 1.094720 |
| C13 | C15 | 1.482773 |
| C13 | C14 | 1.333531 |
| C14 | C16 | 1.484125 |
| C17 | C19 | 1.382163 |
| C17 | C18 | 1.388630 |
| C18 | H38 | 1.082238 |
| C18 | C20 | 1.388200 |
| C19 | C22 | 1.378990 |
| C20 | C24 | 1.397544 |
| C21 | C23 | 1.523793 |
| C21 | H39 | 1.094705 |
| C21 | C25 | 1.522794 |
| C21 | H40 | 1.094458 |
| C22 | H43 | 1.081906 |
| C22 | C24 | 1.382603 |
| C23 | C26 | 1.511302 |
| C23 | H41 | 1.093565 |
| C23 | H42 | 1.093627 |
| C25 | H44 | 1.093592 |
| C25 | H45 | 1.093778 |
| C25 | C27 | 1.520309 |
| C26 | H47 | 1.092806 |
| C26 | H46 | 1.091891 |
| C27 | H50 | 1.091457 |
| C27 | H48 | 1.090809 |
| C27 | H49 | 1.091301 |
| C28 | H51 | 1.092219 |
| C28 | H52 | 1.094718 |
| C28 | C29 | 1.516615 |
Solvation input
| CPCM Dielectric | -0.03597744Eh |
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 | -1805.21759056 | Eh |
| Nuclear Repulsion | 3012.78853424 | Eh |
| Electronic Energy | -4818.00612480 | Eh |
| One Electron Energy | -8463.80147719 | Eh |
| Two Electron Energy | 3645.79535239 | Eh |
| Potential Energy | -3604.18850999 | Eh |
| Kinetic Energy | 1798.97091943 | Eh |
| Virial Ratio | 2.00347236 | |
| Dispersion correction | -0.026256277 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.43099 | 14.88037 | -1.55062 |
| y | 11.71242 | -11.27029 | 0.44213 |
| z | -44.77427 | 43.91197 | -0.86231 |
| μ [Debye] | 4.64773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21759056 | Eh |
| Final Single Point Energy | -1805.24384684 | |
| CPCM Dielectric | -0.03597744 | Eh |
| Nuclear Repulsion | 3012.78853424 | Eh |
| Dispersion correction | -0.026256277 | Eh |
Report data
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