GENERAL INFO
| Title: | pyraflufen-ethyl_CONF74_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362663 |
| 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 | 1.704776 |
| Cl2 | C20 | 1.721939 |
| F3 | C17 | 1.337267 |
| F4 | C23 | 1.343953 |
| F5 | C23 | 1.348601 |
| O6 | C18 | 1.346405 |
| O6 | C22 | 1.402162 |
| O7 | C15 | 1.349185 |
| O7 | C23 | 1.370949 |
| O8 | C24 | 1.319900 |
| O8 | C25 | 1.440466 |
| O9 | C24 | 1.202496 |
| N10 | N11 | 1.323302 |
| N10 | C21 | 1.445097 |
| N10 | C15 | 1.344046 |
| N11 | C12 | 1.323412 |
| C12 | C14 | 1.407184 |
| C12 | C13 | 1.464423 |
| C13 | C17 | 1.386914 |
| C13 | C16 | 1.396114 |
| C14 | C15 | 1.373287 |
| C16 | C18 | 1.387231 |
| C16 | H27 | 1.080461 |
| C17 | C19 | 1.379519 |
| C18 | C20 | 1.396347 |
| C19 | C20 | 1.380971 |
| C19 | H28 | 1.082042 |
| C21 | H31 | 1.086275 |
| C21 | H29 | 1.086141 |
| C21 | H30 | 1.088604 |
| C22 | H32 | 1.095050 |
| C22 | C24 | 1.514628 |
| C22 | H33 | 1.093141 |
| C23 | H34 | 1.087336 |
| C25 | H35 | 1.088769 |
| C25 | C26 | 1.509805 |
| C25 | H36 | 1.090898 |
| C26 | H38 | 1.090273 |
| C26 | H39 | 1.089646 |
| C26 | H37 | 1.090766 |
Solvation input
| CPCM Dielectric | -0.03457278Eh |
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 | -2209.92784047 | Eh |
| Nuclear Repulsion | 2755.19229088 | Eh |
| Electronic Energy | -4965.12013135 | Eh |
| One Electron Energy | -8522.86170512 | Eh |
| Two Electron Energy | 3557.74157377 | Eh |
| Potential Energy | -4413.64636892 | Eh |
| Kinetic Energy | 2203.71852844 | Eh |
| Virial Ratio | 2.00281765 | |
| Dispersion correction | -0.019415713 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.45159 | -10.83349 | -2.38191 |
| y | 21.88766 | -19.67155 | 2.21611 |
| z | -22.34673 | 21.76607 | -0.58066 |
| μ [Debye] | 8.40016 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92784047 | Eh |
| Final Single Point Energy | -2209.94725619 | |
| CPCM Dielectric | -0.03457278 | Eh |
| Nuclear Repulsion | 2755.19229088 | Eh |
| Dispersion correction | -0.019415713 | Eh |
Report data
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