GENERAL INFO
| Title: | pyraflufen-ethyl_CONF402_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362686 |
| 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 | 1.702144 |
| Cl2 | C20 | 1.721882 |
| F3 | C17 | 1.339010 |
| F4 | C23 | 1.343488 |
| F5 | C23 | 1.348378 |
| O6 | C18 | 1.342664 |
| O6 | C22 | 1.404169 |
| O7 | C15 | 1.347951 |
| O7 | C23 | 1.371215 |
| O8 | C25 | 1.440171 |
| O8 | C24 | 1.320725 |
| O9 | C24 | 1.201525 |
| N10 | N11 | 1.324451 |
| N10 | C15 | 1.343572 |
| N10 | C21 | 1.445347 |
| N11 | C12 | 1.323343 |
| C12 | C14 | 1.404327 |
| C12 | C13 | 1.463731 |
| C13 | C16 | 1.396784 |
| C13 | C17 | 1.383334 |
| C14 | C15 | 1.373797 |
| C16 | C18 | 1.386621 |
| C16 | H27 | 1.081644 |
| C17 | C19 | 1.381053 |
| C18 | C20 | 1.398636 |
| C19 | C20 | 1.380797 |
| C19 | H28 | 1.082190 |
| C21 | H30 | 1.086280 |
| C21 | H31 | 1.086022 |
| C21 | H29 | 1.088454 |
| C22 | H33 | 1.096199 |
| C22 | H32 | 1.096958 |
| C22 | C24 | 1.509578 |
| C23 | H34 | 1.087382 |
| C25 | H36 | 1.090873 |
| C25 | H35 | 1.088866 |
| C25 | C26 | 1.509637 |
| C26 | H39 | 1.090877 |
| C26 | H38 | 1.089686 |
| C26 | H37 | 1.090404 |
Solvation input
| CPCM Dielectric | -0.03634192Eh |
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 | -2209.92855513 | Eh |
| Nuclear Repulsion | 2669.40483435 | Eh |
| Electronic Energy | -4879.33338948 | Eh |
| One Electron Energy | -8351.24266006 | Eh |
| Two Electron Energy | 3471.90927057 | Eh |
| Potential Energy | -4413.65690338 | Eh |
| Kinetic Energy | 2203.72834825 | Eh |
| Virial Ratio | 2.00281351 | |
| Dispersion correction | -0.018060067 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.43029 | -25.00333 | -2.57304 |
| y | 36.68847 | -34.09599 | 2.59248 |
| z | -24.88054 | 23.40320 | -1.47734 |
| μ [Debye] | 10.01481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92855513 | Eh |
| Final Single Point Energy | -2209.9466152 | |
| CPCM Dielectric | -0.03634192 | Eh |
| Nuclear Repulsion | 2669.40483435 | Eh |
| Dispersion correction | -0.018060067 | Eh |
Report data
This HTML file
