GENERAL INFO
| Title: | pyraflufen-ethyl_CONF21_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362731 |
| 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 | 1.705311 |
| Cl2 | C20 | 1.721939 |
| F3 | C17 | 1.337266 |
| F4 | C23 | 1.344580 |
| F5 | C23 | 1.347632 |
| O6 | C18 | 1.346176 |
| O6 | C22 | 1.403779 |
| O7 | C15 | 1.348531 |
| O7 | C23 | 1.372340 |
| O8 | C24 | 1.313777 |
| O8 | C25 | 1.440899 |
| O9 | C24 | 1.205097 |
| N10 | N11 | 1.323894 |
| N10 | C21 | 1.445162 |
| N10 | C15 | 1.343715 |
| N11 | C12 | 1.323347 |
| C12 | C14 | 1.408097 |
| C12 | C13 | 1.463248 |
| C13 | C17 | 1.387234 |
| C13 | C16 | 1.395820 |
| C14 | C15 | 1.372800 |
| C16 | C18 | 1.386232 |
| C16 | H27 | 1.080485 |
| C17 | C19 | 1.379936 |
| C18 | C20 | 1.395520 |
| C19 | C20 | 1.381338 |
| C19 | H28 | 1.082210 |
| C21 | H29 | 1.086285 |
| C21 | H30 | 1.086163 |
| C21 | H31 | 1.088543 |
| C22 | H33 | 1.094117 |
| C22 | H32 | 1.092387 |
| C22 | C24 | 1.517084 |
| C23 | H34 | 1.087690 |
| C25 | H35 | 1.091552 |
| C25 | H36 | 1.091518 |
| C25 | C26 | 1.505931 |
| C26 | H38 | 1.090330 |
| C26 | H39 | 1.090265 |
| C26 | H37 | 1.090178 |
Solvation input
| CPCM Dielectric | -0.03241957Eh |
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 | -2209.92708484 | Eh |
| Nuclear Repulsion | 2833.71660941 | Eh |
| Electronic Energy | -5043.64369424 | Eh |
| One Electron Energy | -8679.70503614 | Eh |
| Two Electron Energy | 3636.06134190 | Eh |
| Potential Energy | -4413.65546493 | Eh |
| Kinetic Energy | 2203.72838009 | Eh |
| Virial Ratio | 2.00281283 | |
| Dispersion correction | -0.021136152 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.01532 | -6.89174 | -1.87641 |
| y | 10.09454 | -9.85038 | 0.24416 |
| z | 0.26276 | -0.40564 | -0.14288 |
| μ [Debye] | 4.82336 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92708484 | Eh |
| Final Single Point Energy | -2209.94822099 | |
| CPCM Dielectric | -0.03241957 | Eh |
| Nuclear Repulsion | 2833.71660941 | Eh |
| Dispersion correction | -0.021136152 | Eh |
Report data
This HTML file
