GENERAL INFO
| Title: | pyraflufen-ethyl_CONF243_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362724 |
| 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 | 1.706065 |
| Cl2 | C20 | 1.722572 |
| F3 | C17 | 1.337864 |
| F4 | C23 | 1.334283 |
| F5 | C23 | 1.348313 |
| O6 | C22 | 1.402039 |
| O6 | C18 | 1.346740 |
| O7 | C15 | 1.345311 |
| O7 | C23 | 1.378255 |
| O8 | C24 | 1.319181 |
| O8 | C25 | 1.441155 |
| O9 | C24 | 1.202470 |
| N10 | N11 | 1.324478 |
| N10 | C21 | 1.446479 |
| N10 | C15 | 1.341758 |
| N11 | C12 | 1.323468 |
| C12 | C13 | 1.462584 |
| C12 | C14 | 1.406262 |
| C13 | C16 | 1.394822 |
| C13 | C17 | 1.387159 |
| C14 | C15 | 1.372717 |
| C16 | C18 | 1.386608 |
| C16 | H27 | 1.080809 |
| C17 | C19 | 1.379072 |
| C18 | C20 | 1.395680 |
| C19 | C20 | 1.381978 |
| C19 | H28 | 1.082113 |
| C21 | H29 | 1.085350 |
| C21 | H31 | 1.088493 |
| C21 | H30 | 1.086955 |
| C22 | C24 | 1.516235 |
| C22 | H33 | 1.092026 |
| C22 | H32 | 1.095133 |
| C23 | H34 | 1.091687 |
| C25 | H36 | 1.088819 |
| C25 | C26 | 1.510121 |
| C25 | H35 | 1.091153 |
| C26 | H38 | 1.090895 |
| C26 | H37 | 1.090427 |
| C26 | H39 | 1.089365 |
Solvation input
| CPCM Dielectric | -0.03351230Eh |
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 | -2209.92656219 | Eh |
| Nuclear Repulsion | 2777.36865145 | Eh |
| Electronic Energy | -4987.29521364 | Eh |
| One Electron Energy | -8566.54657361 | Eh |
| Two Electron Energy | 3579.25135997 | Eh |
| Potential Energy | -4413.65159862 | Eh |
| Kinetic Energy | 2203.72503643 | Eh |
| Virial Ratio | 2.00281411 | |
| Dispersion correction | -0.020579262 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.21258 | -6.29989 | -1.08731 |
| y | 18.26122 | -16.48867 | 1.77255 |
| z | 2.57212 | -1.81190 | 0.76022 |
| μ [Debye] | 5.62772 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92656219 | Eh |
| Final Single Point Energy | -2209.94714145 | |
| CPCM Dielectric | -0.0335123 | Eh |
| Nuclear Repulsion | 2777.36865145 | Eh |
| Dispersion correction | -0.020579262 | Eh |
Report data
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