GENERAL INFO
| Title: | pyraflufen-ethyl_CONF340_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362697 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C15H13Cl2F3N2O4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.702108 |
| Cl2 | C20 | 1.722725 |
| F3 | C17 | 1.338599 |
| F4 | C23 | 1.343881 |
| F5 | C23 | 1.347576 |
| O6 | C18 | 1.342092 |
| O6 | C22 | 1.405624 |
| O7 | C15 | 1.348542 |
| O7 | C23 | 1.372302 |
| O8 | C25 | 1.440763 |
| O8 | C24 | 1.311929 |
| O9 | C24 | 1.205852 |
| N10 | N11 | 1.324429 |
| N10 | C21 | 1.445269 |
| N10 | C15 | 1.344191 |
| N11 | C12 | 1.322939 |
| C12 | C13 | 1.463910 |
| C12 | C14 | 1.404171 |
| C13 | C16 | 1.395873 |
| C13 | C17 | 1.383008 |
| C14 | C15 | 1.374095 |
| C16 | C18 | 1.386698 |
| C16 | H27 | 1.081565 |
| C17 | C19 | 1.380844 |
| C18 | C20 | 1.398520 |
| C19 | C20 | 1.380845 |
| C19 | H28 | 1.081999 |
| C21 | H31 | 1.086199 |
| C21 | H30 | 1.088501 |
| C21 | H29 | 1.086215 |
| C22 | H33 | 1.097363 |
| C22 | C24 | 1.509276 |
| C22 | H32 | 1.095085 |
| C23 | H34 | 1.087420 |
| C25 | H35 | 1.091850 |
| C25 | C26 | 1.506487 |
| C25 | H36 | 1.091666 |
| C26 | H37 | 1.090377 |
| C26 | H38 | 1.090045 |
| C26 | H39 | 1.090447 |
Solvation input
| CPCM Dielectric | -0.03356505Eh |
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 | -2209.92822273 | Eh |
| Nuclear Repulsion | 2684.73166758 | Eh |
| Electronic Energy | -4894.65989031 | Eh |
| One Electron Energy | -8381.65492297 | Eh |
| Two Electron Energy | 3486.99503266 | Eh |
| Potential Energy | -4413.66257035 | Eh |
| Kinetic Energy | 2203.73434763 | Eh |
| Virial Ratio | 2.00281063 | |
| Dispersion correction | -0.018177169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.91248 | -30.17642 | -1.26395 |
| y | 25.59644 | -25.28408 | 0.31236 |
| z | 15.68354 | -14.49776 | 1.18578 |
| μ [Debye] | 4.47617 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92822273 | Eh |
| Final Single Point Energy | -2209.94639989 | |
| CPCM Dielectric | -0.03356505 | Eh |
| Nuclear Repulsion | 2684.73166758 | Eh |
| Dispersion correction | -0.018177169 | Eh |
Report data
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