GENERAL INFO
| Title: | pyraflufen-ethyl_CONF95_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362652 |
| 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 | 1.704378 |
| Cl2 | C20 | 1.722339 |
| F3 | C17 | 1.338643 |
| F4 | C23 | 1.342187 |
| F5 | C23 | 1.339526 |
| O6 | C22 | 1.404956 |
| O6 | C18 | 1.346813 |
| O7 | C15 | 1.342557 |
| O7 | C23 | 1.379332 |
| O8 | C24 | 1.316045 |
| O8 | C25 | 1.440467 |
| O9 | C24 | 1.204800 |
| N10 | C15 | 1.341029 |
| N10 | C21 | 1.445229 |
| N10 | N11 | 1.328264 |
| N11 | C12 | 1.321146 |
| C12 | C13 | 1.463782 |
| C12 | C14 | 1.404367 |
| C13 | C17 | 1.383052 |
| C13 | C16 | 1.393091 |
| C14 | C15 | 1.373151 |
| C16 | C18 | 1.387818 |
| C16 | H27 | 1.082273 |
| C17 | C19 | 1.379309 |
| C18 | C20 | 1.396865 |
| C19 | C20 | 1.381979 |
| C19 | H28 | 1.081994 |
| C21 | H31 | 1.085392 |
| C21 | H30 | 1.088505 |
| C21 | H29 | 1.088325 |
| C22 | H33 | 1.092510 |
| C22 | C24 | 1.517710 |
| C22 | H32 | 1.094164 |
| C23 | H34 | 1.091797 |
| C25 | H36 | 1.090348 |
| C25 | H35 | 1.088576 |
| C25 | C26 | 1.511398 |
| C26 | H38 | 1.089943 |
| C26 | H39 | 1.090402 |
| C26 | H37 | 1.090795 |
Solvation input
| CPCM Dielectric | -0.03161689Eh |
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 | -2209.92573247 | Eh |
| Nuclear Repulsion | 2817.98509329 | Eh |
| Electronic Energy | -5027.91082576 | Eh |
| One Electron Energy | -8647.19201706 | Eh |
| Two Electron Energy | 3619.28119131 | Eh |
| Potential Energy | -4413.65872905 | Eh |
| Kinetic Energy | 2203.73299658 | Eh |
| Virial Ratio | 2.00281011 | |
| Dispersion correction | -0.022151372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.71806 | -9.43668 | -0.71862 |
| y | 19.54352 | -19.62340 | -0.07988 |
| z | 12.82255 | -12.27778 | 0.54477 |
| μ [Debye] | 2.30108 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92573247 | Eh |
| Final Single Point Energy | -2209.94788384 | |
| CPCM Dielectric | -0.03161689 | Eh |
| Nuclear Repulsion | 2817.98509329 | Eh |
| Dispersion correction | -0.022151372 | Eh |
Report data
This HTML file
