GENERAL INFO
| Title: | pyraflufen-ethyl_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362713 |
| 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 | 1.701973 |
| Cl2 | C20 | 1.722628 |
| F3 | C17 | 1.338639 |
| F4 | C23 | 1.344455 |
| F5 | C23 | 1.347606 |
| O6 | C22 | 1.405259 |
| O6 | C18 | 1.346734 |
| O7 | C15 | 1.348265 |
| O7 | C23 | 1.371844 |
| O8 | C24 | 1.316172 |
| O8 | C25 | 1.440149 |
| O9 | C24 | 1.204973 |
| N10 | N11 | 1.324101 |
| N10 | C15 | 1.344087 |
| N10 | C21 | 1.445093 |
| N11 | C12 | 1.323206 |
| C12 | C14 | 1.404337 |
| C12 | C13 | 1.462995 |
| C13 | C17 | 1.383455 |
| C13 | C16 | 1.395289 |
| C14 | C15 | 1.373700 |
| C16 | H27 | 1.082099 |
| C16 | C18 | 1.386453 |
| C17 | C19 | 1.380339 |
| C18 | C20 | 1.397029 |
| C19 | C20 | 1.381675 |
| C19 | H28 | 1.081988 |
| C21 | H30 | 1.086523 |
| C21 | H29 | 1.088683 |
| C21 | H31 | 1.086137 |
| C22 | C24 | 1.518208 |
| C22 | H33 | 1.092721 |
| C22 | H32 | 1.093661 |
| C23 | H34 | 1.087502 |
| C25 | H35 | 1.088853 |
| C25 | H36 | 1.090331 |
| C25 | C26 | 1.510408 |
| C26 | H39 | 1.090494 |
| C26 | H38 | 1.090841 |
| C26 | H37 | 1.090310 |
Solvation input
| CPCM Dielectric | -0.03118029Eh |
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 | -2209.92736101 | Eh |
| Nuclear Repulsion | 2815.69647901 | Eh |
| Electronic Energy | -5025.62384002 | Eh |
| One Electron Energy | -8643.79666443 | Eh |
| Two Electron Energy | 3618.17282441 | Eh |
| Potential Energy | -4413.65822820 | Eh |
| Kinetic Energy | 2203.73086719 | Eh |
| Virial Ratio | 2.00281182 | |
| Dispersion correction | -0.021608432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.48515 | -11.05267 | -1.56751 |
| y | 31.14694 | -29.84103 | 1.30592 |
| z | -12.23464 | 11.91475 | -0.31989 |
| μ [Debye] | 5.24919 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92736101 | Eh |
| Final Single Point Energy | -2209.94896944 | |
| CPCM Dielectric | -0.03118029 | Eh |
| Nuclear Repulsion | 2815.69647901 | Eh |
| Dispersion correction | -0.021608432 | Eh |
Report data
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