GENERAL INFO
| Title: | pyraflufen-ethyl_CONF343_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362696 |
| 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 | 1.703609 |
| Cl2 | C20 | 1.722981 |
| F3 | C17 | 1.339246 |
| F4 | C23 | 1.348264 |
| F5 | C23 | 1.334745 |
| O6 | C18 | 1.345952 |
| O6 | C22 | 1.401689 |
| O7 | C23 | 1.378124 |
| O7 | C15 | 1.344253 |
| O8 | C25 | 1.441428 |
| O8 | C24 | 1.317232 |
| O9 | C24 | 1.202775 |
| N10 | C15 | 1.341239 |
| N10 | C21 | 1.445719 |
| N10 | N11 | 1.326318 |
| N11 | C12 | 1.322750 |
| C12 | C13 | 1.463327 |
| C12 | C14 | 1.403833 |
| C13 | C17 | 1.383627 |
| C13 | C16 | 1.394816 |
| C14 | C15 | 1.373547 |
| C16 | C18 | 1.387133 |
| C16 | H27 | 1.081898 |
| C17 | C19 | 1.379699 |
| C18 | C20 | 1.397684 |
| C19 | C20 | 1.381439 |
| C19 | H28 | 1.082004 |
| C21 | H30 | 1.088722 |
| C21 | H29 | 1.085334 |
| C21 | H31 | 1.087166 |
| C22 | H32 | 1.092809 |
| C22 | H33 | 1.094718 |
| C22 | C24 | 1.516056 |
| C23 | H34 | 1.092244 |
| C25 | H35 | 1.091722 |
| C25 | H36 | 1.091907 |
| C25 | C26 | 1.506656 |
| C26 | H38 | 1.090543 |
| C26 | H39 | 1.090088 |
| C26 | H37 | 1.090533 |
Solvation input
| CPCM Dielectric | -0.03307206Eh |
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 | -2209.92944054 | Eh |
| Nuclear Repulsion | 2721.91425058 | Eh |
| Electronic Energy | -4931.84369111 | Eh |
| One Electron Energy | -8455.58326332 | Eh |
| Two Electron Energy | 3523.73957221 | Eh |
| Potential Energy | -4413.65043581 | Eh |
| Kinetic Energy | 2203.72099528 | Eh |
| Virial Ratio | 2.00281726 | |
| Dispersion correction | -0.018699734 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.73286 | -15.49526 | -0.76240 |
| y | 25.55822 | -24.67200 | 0.88622 |
| z | -31.26643 | 28.78819 | -2.47825 |
| μ [Debye] | 6.96488 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92944054 | Eh |
| Final Single Point Energy | -2209.94814027 | |
| CPCM Dielectric | -0.03307206 | Eh |
| Nuclear Repulsion | 2721.91425058 | Eh |
| Dispersion correction | -0.018699734 | Eh |
Report data
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