GENERAL INFO
| Title: | flumiclorac-pentyl_CONF179_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363997 |
| 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 | 1.721675 |
| F2 | C19 | 1.335496 |
| O3 | C15 | 1.202757 |
| O4 | C16 | 1.202122 |
| O5 | C28 | 1.405396 |
| O5 | C20 | 1.344371 |
| O6 | C26 | 1.440855 |
| O6 | C29 | 1.312944 |
| O7 | C29 | 1.205184 |
| N8 | C17 | 1.402690 |
| N8 | C16 | 1.392713 |
| N8 | C15 | 1.392328 |
| C9 | H30 | 1.090849 |
| C9 | C10 | 1.527986 |
| C9 | C11 | 1.529894 |
| C9 | H31 | 1.093726 |
| C10 | H32 | 1.090882 |
| C10 | H33 | 1.093759 |
| C10 | C12 | 1.529711 |
| C11 | H35 | 1.092678 |
| C11 | H34 | 1.094902 |
| C11 | C13 | 1.482962 |
| C12 | C14 | 1.483173 |
| C12 | H37 | 1.092650 |
| C12 | H36 | 1.094881 |
| C13 | C15 | 1.483763 |
| C13 | C14 | 1.333763 |
| C14 | C16 | 1.483276 |
| C17 | C19 | 1.381927 |
| C17 | C18 | 1.388445 |
| C18 | H38 | 1.082126 |
| C18 | C20 | 1.387893 |
| C19 | C22 | 1.379026 |
| C20 | C24 | 1.397421 |
| C21 | H39 | 1.095604 |
| C21 | C23 | 1.523870 |
| C21 | H40 | 1.094158 |
| C21 | C25 | 1.523710 |
| C22 | H43 | 1.082071 |
| C22 | C24 | 1.382532 |
| C23 | C26 | 1.510347 |
| C23 | H41 | 1.094004 |
| C23 | H42 | 1.094312 |
| C25 | C27 | 1.521020 |
| C25 | H45 | 1.094301 |
| C25 | H44 | 1.094493 |
| C26 | H47 | 1.092425 |
| C26 | H46 | 1.092203 |
| C27 | H49 | 1.092039 |
| C27 | H48 | 1.091131 |
| C27 | H50 | 1.091964 |
| C28 | H51 | 1.094331 |
| C28 | H52 | 1.092205 |
| C28 | C29 | 1.516844 |
Solvation input
| CPCM Dielectric | -0.03582711Eh |
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 | -1805.21775778 | Eh |
| Nuclear Repulsion | 3015.32044529 | Eh |
| Electronic Energy | -4820.53820307 | Eh |
| One Electron Energy | -8468.96851011 | Eh |
| Two Electron Energy | 3648.43030704 | Eh |
| Potential Energy | -3604.18276774 | Eh |
| Kinetic Energy | 1798.96500996 | Eh |
| Virial Ratio | 2.00347575 | |
| Dispersion correction | -0.026481992 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.70228 | 3.13622 | -1.56607 |
| y | -31.08470 | 30.21401 | -0.87069 |
| z | -22.55216 | 22.22118 | -0.33098 |
| μ [Debye] | 4.63153 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21775778 | Eh |
| Final Single Point Energy | -1805.24423977 | |
| CPCM Dielectric | -0.03582711 | Eh |
| Nuclear Repulsion | 3015.32044529 | Eh |
| Dispersion correction | -0.026481992 | Eh |
Report data
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