GENERAL INFO
| Title: | pyraflufen-ethyl_CONF286_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362718 |
| 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 | 1.703862 |
| Cl2 | C20 | 1.722163 |
| F3 | C17 | 1.338575 |
| F4 | C23 | 1.334311 |
| F5 | C23 | 1.348721 |
| O6 | C22 | 1.402147 |
| O6 | C18 | 1.346524 |
| O7 | C15 | 1.345484 |
| O7 | C23 | 1.377246 |
| O8 | C24 | 1.318683 |
| O8 | C25 | 1.440581 |
| O9 | C24 | 1.202479 |
| N10 | N11 | 1.326083 |
| N10 | C15 | 1.341719 |
| N10 | C21 | 1.446072 |
| N11 | C12 | 1.322813 |
| C12 | C13 | 1.463100 |
| C12 | C14 | 1.403859 |
| C13 | C16 | 1.394367 |
| C13 | C17 | 1.383116 |
| C14 | C15 | 1.373022 |
| C16 | C18 | 1.386954 |
| C16 | H27 | 1.081781 |
| C17 | C19 | 1.379745 |
| C18 | C20 | 1.397630 |
| C19 | C20 | 1.381696 |
| C19 | H28 | 1.082058 |
| C21 | H31 | 1.085348 |
| C21 | H30 | 1.088611 |
| C21 | H29 | 1.087391 |
| C22 | H33 | 1.092473 |
| C22 | H32 | 1.094492 |
| C22 | C24 | 1.516801 |
| C23 | H34 | 1.091750 |
| C25 | H35 | 1.088663 |
| C25 | C26 | 1.510332 |
| C25 | H36 | 1.091213 |
| C26 | H39 | 1.090278 |
| C26 | H37 | 1.089130 |
| C26 | H38 | 1.090824 |
Solvation input
| CPCM Dielectric | -0.03228502Eh |
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 | -2209.92829684 | Eh |
| Nuclear Repulsion | 2728.67698280 | Eh |
| Electronic Energy | -4938.60527964 | Eh |
| One Electron Energy | -8469.21060949 | Eh |
| Two Electron Energy | 3530.60532985 | Eh |
| Potential Energy | -4413.66136416 | Eh |
| Kinetic Energy | 2203.73306732 | Eh |
| Virial Ratio | 2.00281124 | |
| Dispersion correction | -0.019035356 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.11421 | -17.95745 | -0.84324 |
| y | 37.73860 | -35.51417 | 2.22443 |
| z | 5.01770 | -3.84601 | 1.17168 |
| μ [Debye] | 6.74031 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92829684 | Eh |
| Final Single Point Energy | -2209.94733219 | |
| CPCM Dielectric | -0.03228502 | Eh |
| Nuclear Repulsion | 2728.6769828 | Eh |
| Dispersion correction | -0.019035356 | Eh |
Report data
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