GENERAL INFO
| Title: | pyraflufen-ethyl_CONF241_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362725 |
| 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 | 1.706830 |
| Cl2 | C20 | 1.721937 |
| F3 | C17 | 1.337112 |
| F4 | C23 | 1.335046 |
| F5 | C23 | 1.347546 |
| O6 | C22 | 1.402890 |
| O6 | C18 | 1.346977 |
| O7 | C15 | 1.345287 |
| O7 | C23 | 1.378094 |
| O8 | C24 | 1.317894 |
| O8 | C25 | 1.440857 |
| O9 | C24 | 1.202885 |
| N10 | N11 | 1.324990 |
| N10 | C21 | 1.446299 |
| N10 | C15 | 1.342013 |
| N11 | C12 | 1.322988 |
| C12 | C13 | 1.462790 |
| C12 | C14 | 1.406396 |
| C13 | C16 | 1.394688 |
| C13 | C17 | 1.385631 |
| C14 | C15 | 1.373017 |
| C16 | C18 | 1.386858 |
| C16 | H27 | 1.080867 |
| C17 | C19 | 1.380024 |
| C18 | C20 | 1.395931 |
| C19 | C20 | 1.381904 |
| C19 | H28 | 1.082087 |
| C21 | H31 | 1.085431 |
| C21 | H30 | 1.088655 |
| C21 | H29 | 1.086745 |
| C22 | C24 | 1.517340 |
| C22 | H32 | 1.094085 |
| C22 | H33 | 1.093000 |
| C23 | H34 | 1.091806 |
| C25 | C26 | 1.506721 |
| C25 | H36 | 1.091780 |
| C25 | H35 | 1.091166 |
| C26 | H38 | 1.090185 |
| C26 | H37 | 1.090408 |
| C26 | H39 | 1.090154 |
Solvation input
| CPCM Dielectric | -0.03397132Eh |
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 | -2209.92762289 | Eh |
| Nuclear Repulsion | 2785.64142911 | Eh |
| Electronic Energy | -4995.56905201 | Eh |
| One Electron Energy | -8582.78035513 | Eh |
| Two Electron Energy | 3587.21130312 | Eh |
| Potential Energy | -4413.64736212 | Eh |
| Kinetic Energy | 2203.71973923 | Eh |
| Virial Ratio | 2.00281700 | |
| Dispersion correction | -0.020597951 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.63806 | -4.01849 | -1.38043 |
| y | 20.37979 | -18.74802 | 1.63177 |
| z | 6.32361 | -5.44955 | 0.87406 |
| μ [Debye] | 5.86944 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92762289 | Eh |
| Final Single Point Energy | -2209.94822084 | |
| CPCM Dielectric | -0.03397132 | Eh |
| Nuclear Repulsion | 2785.64142911 | Eh |
| Dispersion correction | -0.020597951 | Eh |
Report data
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