GENERAL INFO
| Title: | pyraflufen-ethyl_CONF77_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362662 |
| 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 | 1.704317 |
| Cl2 | C20 | 1.722395 |
| F3 | C17 | 1.337881 |
| F4 | C23 | 1.347831 |
| F5 | C23 | 1.343802 |
| O6 | C18 | 1.345986 |
| O6 | C22 | 1.400955 |
| O7 | C15 | 1.348678 |
| O7 | C23 | 1.372600 |
| O8 | C25 | 1.440549 |
| O8 | C24 | 1.318762 |
| O9 | C24 | 1.202667 |
| N10 | C15 | 1.343825 |
| N10 | N11 | 1.323714 |
| N10 | C21 | 1.445142 |
| N11 | C12 | 1.323105 |
| C12 | C13 | 1.464224 |
| C12 | C14 | 1.406367 |
| C13 | C16 | 1.395681 |
| C13 | C17 | 1.386571 |
| C14 | C15 | 1.373830 |
| C16 | C18 | 1.387395 |
| C16 | H27 | 1.080879 |
| C17 | C19 | 1.379770 |
| C18 | C20 | 1.396606 |
| C19 | C20 | 1.381214 |
| C19 | H28 | 1.082187 |
| C21 | H31 | 1.084770 |
| C21 | H29 | 1.087118 |
| C21 | H30 | 1.084772 |
| C22 | H33 | 1.094979 |
| C22 | H32 | 1.092264 |
| C22 | C24 | 1.514900 |
| C23 | H34 | 1.087200 |
| C25 | C26 | 1.509557 |
| C25 | H35 | 1.090923 |
| C25 | H36 | 1.088548 |
| C26 | H39 | 1.089398 |
| C26 | H38 | 1.090672 |
| C26 | H37 | 1.090435 |
Solvation input
| CPCM Dielectric | -0.03487961Eh |
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 | -2209.92791345 | Eh |
| Nuclear Repulsion | 2752.47703570 | Eh |
| Electronic Energy | -4962.40494914 | Eh |
| One Electron Energy | -8517.56706224 | Eh |
| Two Electron Energy | 3555.16211310 | Eh |
| Potential Energy | -4413.65762054 | Eh |
| Kinetic Energy | 2203.72970709 | Eh |
| Virial Ratio | 2.00281260 | |
| Dispersion correction | -0.019363406 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.32008 | -12.61438 | -2.29429 |
| y | 29.95709 | -27.54752 | 2.40957 |
| z | 12.10229 | -12.47123 | -0.36894 |
| μ [Debye] | 8.50874 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92791345 | Eh |
| Final Single Point Energy | -2209.94727685 | |
| CPCM Dielectric | -0.03487961 | Eh |
| Nuclear Repulsion | 2752.4770357 | Eh |
| Dispersion correction | -0.019363406 | Eh |
Report data
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