GENERAL INFO
| Title: | pyraflufen-ethyl_CONF308_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362707 |
| 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 | 1.701964 |
| Cl2 | C20 | 1.722360 |
| F3 | C17 | 1.338552 |
| F4 | C23 | 1.347983 |
| F5 | C23 | 1.343885 |
| O6 | C18 | 1.342944 |
| O6 | C22 | 1.405443 |
| O7 | C15 | 1.348677 |
| O7 | C23 | 1.372156 |
| O8 | C25 | 1.441015 |
| O8 | C24 | 1.313094 |
| O9 | C24 | 1.205583 |
| N10 | N11 | 1.325277 |
| N10 | C21 | 1.445070 |
| N10 | C15 | 1.344252 |
| N11 | C12 | 1.322780 |
| C12 | C13 | 1.463549 |
| C12 | C14 | 1.403654 |
| C13 | C16 | 1.395362 |
| C13 | C17 | 1.382862 |
| C14 | C15 | 1.373114 |
| C16 | C18 | 1.387321 |
| C16 | H27 | 1.081626 |
| C17 | C19 | 1.380498 |
| C18 | C20 | 1.398417 |
| C19 | C20 | 1.380943 |
| C19 | H28 | 1.082052 |
| C21 | H31 | 1.086273 |
| C21 | H29 | 1.088427 |
| C21 | H30 | 1.085839 |
| C22 | H33 | 1.097290 |
| C22 | H32 | 1.095357 |
| C22 | C24 | 1.509027 |
| C23 | H34 | 1.087464 |
| C25 | H36 | 1.088497 |
| C25 | H35 | 1.090820 |
| C25 | C26 | 1.510099 |
| C26 | H37 | 1.090774 |
| C26 | H38 | 1.089375 |
| C26 | H39 | 1.090305 |
Solvation input
| CPCM Dielectric | -0.03317571Eh |
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 | -2209.92730383 | Eh |
| Nuclear Repulsion | 2687.54006881 | Eh |
| Electronic Energy | -4897.46737264 | Eh |
| One Electron Energy | -8387.29701973 | Eh |
| Two Electron Energy | 3489.82964709 | Eh |
| Potential Energy | -4413.66929643 | Eh |
| Kinetic Energy | 2203.74199260 | Eh |
| Virial Ratio | 2.00280673 | |
| Dispersion correction | -0.018275151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.86189 | -23.38281 | -1.52091 |
| y | 28.86242 | -28.38441 | 0.47802 |
| z | -17.82707 | 17.36500 | -0.46207 |
| μ [Debye] | 4.21907 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92730383 | Eh |
| Final Single Point Energy | -2209.94557898 | |
| CPCM Dielectric | -0.03317571 | Eh |
| Nuclear Repulsion | 2687.54006881 | Eh |
| Dispersion correction | -0.018275151 | Eh |
Report data
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