GENERAL INFO
| Title: | pyraflufen-ethyl_CONF199_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362739 |
| 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 | 1.703915 |
| Cl2 | C20 | 1.722258 |
| F3 | C17 | 1.338742 |
| F4 | C23 | 1.333566 |
| F5 | C23 | 1.347635 |
| O6 | C18 | 1.346990 |
| O6 | C22 | 1.405063 |
| O7 | C15 | 1.345539 |
| O7 | C23 | 1.379971 |
| O8 | C25 | 1.440881 |
| O8 | C24 | 1.318805 |
| O9 | C24 | 1.202818 |
| N10 | C15 | 1.341491 |
| N10 | N11 | 1.324872 |
| N10 | C21 | 1.445879 |
| N11 | C12 | 1.323525 |
| C12 | C14 | 1.405548 |
| C12 | C13 | 1.463140 |
| C13 | C16 | 1.394644 |
| C13 | C17 | 1.382966 |
| C14 | C15 | 1.374285 |
| C16 | H27 | 1.080971 |
| C16 | C18 | 1.385505 |
| C17 | C19 | 1.381267 |
| C18 | C20 | 1.397164 |
| C19 | C20 | 1.382235 |
| C19 | H28 | 1.082035 |
| C21 | H30 | 1.085380 |
| C21 | H29 | 1.088437 |
| C21 | H31 | 1.087004 |
| C22 | C24 | 1.519094 |
| C22 | H33 | 1.094340 |
| C22 | H32 | 1.092866 |
| C23 | H34 | 1.091778 |
| C25 | H36 | 1.090553 |
| C25 | H35 | 1.088514 |
| C25 | C26 | 1.511845 |
| C26 | H38 | 1.091045 |
| C26 | H37 | 1.090790 |
| C26 | H39 | 1.089928 |
Solvation input
| CPCM Dielectric | -0.03132352Eh |
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 | -2209.92577013 | Eh |
| Nuclear Repulsion | 2814.98862314 | Eh |
| Electronic Energy | -5024.91439328 | Eh |
| One Electron Energy | -8641.42421819 | Eh |
| Two Electron Energy | 3616.50982492 | Eh |
| Potential Energy | -4413.65136579 | Eh |
| Kinetic Energy | 2203.72559565 | Eh |
| Virial Ratio | 2.00281350 | |
| Dispersion correction | -0.021607049 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.93249 | -5.22850 | -1.29601 |
| y | 21.85898 | -20.53200 | 1.32698 |
| z | -21.94142 | 19.89103 | -2.05039 |
| μ [Debye] | 7.02779 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92577013 | Eh |
| Final Single Point Energy | -2209.94737718 | |
| CPCM Dielectric | -0.03132352 | Eh |
| Nuclear Repulsion | 2814.98862314 | Eh |
| Dispersion correction | -0.021607049 | Eh |
Report data
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