GENERAL INFO
| Title: | pyraflufen-ethyl_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362758 |
| 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 | 1.707299 |
| Cl2 | C20 | 1.721971 |
| F3 | C17 | 1.337581 |
| F4 | C23 | 1.347101 |
| F5 | C23 | 1.334141 |
| O6 | C18 | 1.346042 |
| O6 | C22 | 1.403502 |
| O7 | C15 | 1.345416 |
| O7 | C23 | 1.379491 |
| O8 | C25 | 1.440090 |
| O8 | C24 | 1.315427 |
| O9 | C24 | 1.205114 |
| N10 | N11 | 1.324760 |
| N10 | C21 | 1.446264 |
| N10 | C15 | 1.341545 |
| N11 | C12 | 1.323185 |
| C12 | C14 | 1.407619 |
| C12 | C13 | 1.463968 |
| C13 | C16 | 1.396124 |
| C13 | C17 | 1.386586 |
| C14 | C15 | 1.373465 |
| C16 | C18 | 1.386996 |
| C16 | H27 | 1.080449 |
| C17 | C19 | 1.379984 |
| C18 | C20 | 1.396359 |
| C19 | H28 | 1.082062 |
| C19 | C20 | 1.381341 |
| C21 | H29 | 1.085387 |
| C21 | H30 | 1.088704 |
| C21 | H31 | 1.087148 |
| C22 | H33 | 1.092748 |
| C22 | C24 | 1.515353 |
| C22 | H32 | 1.095006 |
| C23 | H34 | 1.091487 |
| C25 | H35 | 1.088495 |
| C25 | H36 | 1.090565 |
| C25 | C26 | 1.510663 |
| C26 | H37 | 1.090799 |
| C26 | H38 | 1.090479 |
| C26 | H39 | 1.090121 |
Solvation input
| CPCM Dielectric | -0.03048715Eh |
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 | -2209.92591662 | Eh |
| Nuclear Repulsion | 2790.94353140 | Eh |
| Electronic Energy | -5000.86944802 | Eh |
| One Electron Energy | -8592.96017391 | Eh |
| Two Electron Energy | 3592.09072589 | Eh |
| Potential Energy | -4413.63878188 | Eh |
| Kinetic Energy | 2203.71286526 | Eh |
| Virial Ratio | 2.00281936 | |
| Dispersion correction | -0.021005751 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.85408 | -8.63479 | -0.78072 |
| y | 11.73443 | -11.58857 | 0.14586 |
| z | -21.82823 | 21.17938 | -0.64885 |
| μ [Debye] | 2.60680 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92591662 | Eh |
| Final Single Point Energy | -2209.94692237 | |
| CPCM Dielectric | -0.03048715 | Eh |
| Nuclear Repulsion | 2790.9435314 | Eh |
| Dispersion correction | -0.021005751 | Eh |
Report data
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