GENERAL INFO
| Title: | pyraflufen-ethyl_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362670 |
| 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 | 1.704751 |
| Cl2 | C20 | 1.722222 |
| F3 | C17 | 1.337122 |
| F4 | C23 | 1.346625 |
| F5 | C23 | 1.343663 |
| O6 | C22 | 1.403032 |
| O6 | C18 | 1.346957 |
| O7 | C15 | 1.348348 |
| O7 | C23 | 1.372553 |
| O8 | C24 | 1.317688 |
| O8 | C25 | 1.441439 |
| O9 | C24 | 1.203103 |
| N10 | N11 | 1.324399 |
| N10 | C21 | 1.445714 |
| N10 | C15 | 1.344041 |
| N11 | C12 | 1.322995 |
| C12 | C13 | 1.463609 |
| C12 | C14 | 1.406959 |
| C13 | C16 | 1.394573 |
| C13 | C17 | 1.386134 |
| C14 | C15 | 1.374213 |
| C16 | C18 | 1.387168 |
| C16 | H27 | 1.080661 |
| C17 | C19 | 1.380140 |
| C18 | C20 | 1.395575 |
| C19 | C20 | 1.381827 |
| C19 | H28 | 1.082113 |
| C21 | H29 | 1.087062 |
| C21 | H31 | 1.087576 |
| C21 | H30 | 1.089178 |
| C22 | C24 | 1.517141 |
| C22 | H32 | 1.094267 |
| C22 | H33 | 1.093346 |
| C23 | H34 | 1.087306 |
| C25 | C26 | 1.506411 |
| C25 | H36 | 1.092476 |
| C25 | H35 | 1.091540 |
| C26 | H39 | 1.090524 |
| C26 | H37 | 1.090250 |
| C26 | H38 | 1.090582 |
Solvation input
| CPCM Dielectric | -0.03557170Eh |
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 | -2209.92788466 | Eh |
| Nuclear Repulsion | 2811.06804509 | Eh |
| Electronic Energy | -5020.99592975 | Eh |
| One Electron Energy | -8634.76697386 | Eh |
| Two Electron Energy | 3613.77104411 | Eh |
| Potential Energy | -4413.64554136 | Eh |
| Kinetic Energy | 2203.71765669 | Eh |
| Virial Ratio | 2.00281807 | |
| Dispersion correction | -0.020726593 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.42072 | -2.20158 | -2.62231 |
| y | 21.80742 | -19.74437 | 2.06305 |
| z | 6.81567 | -5.43365 | 1.38201 |
| μ [Debye] | 9.17959 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92788466 | Eh |
| Final Single Point Energy | -2209.94861126 | |
| CPCM Dielectric | -0.0355717 | Eh |
| Nuclear Repulsion | 2811.06804509 | Eh |
| Dispersion correction | -0.020726593 | Eh |
Report data
This HTML file
