GENERAL INFO
| Title: | pyraflufen-ethyl_CONF205_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362732 |
| 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 | 1.704093 |
| Cl2 | C20 | 1.722148 |
| F3 | C17 | 1.338746 |
| F4 | C23 | 1.347613 |
| F5 | C23 | 1.334120 |
| O6 | C18 | 1.346840 |
| O6 | C22 | 1.404889 |
| O7 | C15 | 1.344932 |
| O7 | C23 | 1.379169 |
| O8 | C25 | 1.441290 |
| O8 | C24 | 1.318417 |
| O9 | C24 | 1.202832 |
| N10 | C21 | 1.446215 |
| N10 | C15 | 1.341094 |
| N10 | N11 | 1.326198 |
| N11 | C12 | 1.323543 |
| C12 | C14 | 1.404909 |
| C12 | C13 | 1.463072 |
| C13 | C16 | 1.394508 |
| C13 | C17 | 1.383228 |
| C14 | C15 | 1.374263 |
| C16 | H27 | 1.081118 |
| C16 | C18 | 1.385906 |
| C17 | C19 | 1.380875 |
| C18 | C20 | 1.397369 |
| C19 | C20 | 1.381961 |
| C19 | H28 | 1.082071 |
| C21 | H31 | 1.085470 |
| C21 | H29 | 1.088756 |
| C21 | H30 | 1.087247 |
| C22 | C24 | 1.518909 |
| C22 | H33 | 1.094186 |
| C22 | H32 | 1.092715 |
| C23 | H34 | 1.091674 |
| C25 | H36 | 1.090608 |
| C25 | H35 | 1.088476 |
| C25 | C26 | 1.511593 |
| C26 | H38 | 1.089743 |
| C26 | H39 | 1.090873 |
| C26 | H37 | 1.091029 |
Solvation input
| CPCM Dielectric | -0.03181098Eh |
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 | -2209.92652624 | Eh |
| Nuclear Repulsion | 2792.93469670 | Eh |
| Electronic Energy | -5002.86122293 | Eh |
| One Electron Energy | -8597.32504122 | Eh |
| Two Electron Energy | 3594.46381829 | Eh |
| Potential Energy | -4413.64560561 | Eh |
| Kinetic Energy | 2203.71907938 | Eh |
| Virial Ratio | 2.00281680 | |
| Dispersion correction | -0.021276826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.19009 | -9.33794 | -1.14785 |
| y | 22.85513 | -21.98163 | 0.87350 |
| z | -24.80068 | 22.52464 | -2.27605 |
| μ [Debye] | 6.84917 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92652624 | Eh |
| Final Single Point Energy | -2209.94780306 | |
| CPCM Dielectric | -0.03181098 | Eh |
| Nuclear Repulsion | 2792.9346967 | Eh |
| Dispersion correction | -0.021276826 | Eh |
Report data
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