GENERAL INFO
| Title: | pyraflufen-ethyl_CONF73_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362664 |
| 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 | 1.704840 |
| Cl2 | C20 | 1.722234 |
| F3 | C17 | 1.337693 |
| F4 | C23 | 1.344219 |
| F5 | C23 | 1.347033 |
| O6 | C18 | 1.347015 |
| O6 | C22 | 1.402721 |
| O7 | C15 | 1.348451 |
| O7 | C23 | 1.372083 |
| O8 | C25 | 1.440714 |
| O8 | C24 | 1.317836 |
| O9 | C24 | 1.202413 |
| N10 | C15 | 1.343981 |
| N10 | N11 | 1.324067 |
| N10 | C21 | 1.445092 |
| N11 | C12 | 1.322683 |
| C12 | C13 | 1.463567 |
| C12 | C14 | 1.406380 |
| C13 | C16 | 1.395451 |
| C13 | C17 | 1.385528 |
| C14 | C15 | 1.373302 |
| C16 | C18 | 1.387074 |
| C16 | H27 | 1.081118 |
| C17 | C19 | 1.380039 |
| C18 | C20 | 1.396220 |
| C19 | C20 | 1.381600 |
| C19 | H28 | 1.082036 |
| C21 | H30 | 1.086235 |
| C21 | H31 | 1.085947 |
| C21 | H29 | 1.088538 |
| C22 | H33 | 1.094072 |
| C22 | H32 | 1.092829 |
| C22 | C24 | 1.517221 |
| C23 | H34 | 1.087545 |
| C25 | C26 | 1.506706 |
| C25 | H35 | 1.091638 |
| C25 | H36 | 1.090671 |
| C26 | H38 | 1.089788 |
| C26 | H39 | 1.090208 |
| C26 | H37 | 1.090012 |
Solvation input
| CPCM Dielectric | -0.03569093Eh |
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 | -2209.92800233 | Eh |
| Nuclear Repulsion | 2807.53108458 | Eh |
| Electronic Energy | -5017.45908691 | Eh |
| One Electron Energy | -8627.66161167 | Eh |
| Two Electron Energy | 3610.20252476 | Eh |
| Potential Energy | -4413.65683803 | Eh |
| Kinetic Energy | 2203.72883570 | Eh |
| Virial Ratio | 2.00281304 | |
| Dispersion correction | -0.020624501 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.46693 | -2.93067 | -2.46374 |
| y | 17.85053 | -16.49642 | 1.35411 |
| z | -16.20423 | 13.87948 | -2.32475 |
| μ [Debye] | 9.27255 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92800233 | Eh |
| Final Single Point Energy | -2209.94862683 | |
| CPCM Dielectric | -0.03569093 | Eh |
| Nuclear Repulsion | 2807.53108458 | Eh |
| Dispersion correction | -0.020624501 | Eh |
Report data
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