GENERAL INFO
| Title: | flumiclorac-pentyl_CONF386_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363788 |
| 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 | 1.721080 |
| F2 | C19 | 1.335342 |
| O3 | C15 | 1.204029 |
| O4 | C16 | 1.204623 |
| O5 | C20 | 1.348863 |
| O5 | C28 | 1.408124 |
| O6 | C26 | 1.443015 |
| O6 | C29 | 1.314936 |
| O7 | C29 | 1.205828 |
| N8 | C16 | 1.394473 |
| N8 | C15 | 1.392260 |
| N8 | C17 | 1.402098 |
| C9 | C11 | 1.529415 |
| C9 | H31 | 1.090393 |
| C9 | H30 | 1.093573 |
| C9 | C10 | 1.528031 |
| C10 | C12 | 1.529205 |
| C10 | H32 | 1.093407 |
| C10 | H33 | 1.090336 |
| C11 | H35 | 1.094602 |
| C11 | H34 | 1.092157 |
| C11 | C13 | 1.482266 |
| C12 | C14 | 1.481865 |
| C12 | H37 | 1.094705 |
| C12 | H36 | 1.092313 |
| C13 | C14 | 1.333932 |
| C13 | C15 | 1.482810 |
| C14 | C16 | 1.480235 |
| C17 | C18 | 1.388082 |
| C17 | C19 | 1.382247 |
| C18 | C20 | 1.386176 |
| C18 | H38 | 1.081285 |
| C19 | C22 | 1.379811 |
| C20 | C24 | 1.396271 |
| C21 | C25 | 1.522675 |
| C21 | H39 | 1.094116 |
| C21 | C23 | 1.524287 |
| C21 | H40 | 1.095149 |
| C22 | C24 | 1.382770 |
| C22 | H43 | 1.081849 |
| C23 | H42 | 1.093719 |
| C23 | H41 | 1.094130 |
| C23 | C26 | 1.509992 |
| C25 | H44 | 1.094149 |
| C25 | H45 | 1.094060 |
| C25 | C27 | 1.520077 |
| C26 | H47 | 1.091614 |
| C26 | H46 | 1.091535 |
| C27 | H48 | 1.091535 |
| C27 | H50 | 1.091628 |
| C27 | H49 | 1.090755 |
| C28 | H51 | 1.092218 |
| C28 | H52 | 1.093069 |
| C28 | C29 | 1.518182 |
Solvation input
| CPCM Dielectric | -0.04913870Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.20599232 | Eh |
| Nuclear Repulsion | 3067.36139956 | Eh |
| Electronic Energy | -4872.56739188 | Eh |
| One Electron Energy | -8573.20969562 | Eh |
| Two Electron Energy | 3700.64230374 | Eh |
| Potential Energy | -3604.17239216 | Eh |
| Kinetic Energy | 1798.96639984 | Eh |
| Virial Ratio | 2.00346843 | |
| Dispersion correction | -0.028707622 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.54873 | 27.80731 | -1.74142 |
| y | -44.31109 | 42.39345 | -1.91764 |
| z | -42.63312 | 39.78682 | -2.84630 |
| μ [Debye] | 9.78222 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.20599232 | Eh |
| Final Single Point Energy | -1805.23469994 | |
| CPCM Dielectric | -0.0491387 | Eh |
| Nuclear Repulsion | 3067.36139956 | Eh |
| Dispersion correction | -0.028707622 | Eh |
Report data
This HTML file
