GENERAL INFO
| Title: | pyraflufen-ethyl_CONF202_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362735 |
| 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 | 1.703990 |
| Cl2 | C20 | 1.722661 |
| F3 | C17 | 1.338839 |
| F4 | C23 | 1.347605 |
| F5 | C23 | 1.334328 |
| O6 | C18 | 1.346148 |
| O6 | C22 | 1.404046 |
| O7 | C23 | 1.378163 |
| O7 | C15 | 1.345383 |
| O8 | C24 | 1.314814 |
| O8 | C25 | 1.440947 |
| O9 | C24 | 1.205104 |
| N10 | C21 | 1.445923 |
| N10 | C15 | 1.342060 |
| N10 | N11 | 1.326705 |
| N11 | C12 | 1.322131 |
| C12 | C13 | 1.463523 |
| C12 | C14 | 1.403552 |
| C13 | C16 | 1.394291 |
| C13 | C17 | 1.383092 |
| C14 | C15 | 1.373028 |
| C16 | C18 | 1.387763 |
| C16 | H27 | 1.081945 |
| C17 | C19 | 1.379532 |
| C18 | C20 | 1.397869 |
| C19 | C20 | 1.381673 |
| C19 | H28 | 1.082031 |
| C21 | H29 | 1.088288 |
| C21 | H31 | 1.085356 |
| C21 | H30 | 1.087212 |
| C22 | C24 | 1.516541 |
| C22 | H33 | 1.093940 |
| C22 | H32 | 1.092467 |
| C23 | H34 | 1.091575 |
| C25 | C26 | 1.509879 |
| C25 | H35 | 1.088560 |
| C25 | H36 | 1.091075 |
| C26 | H38 | 1.090575 |
| C26 | H39 | 1.090184 |
| C26 | H37 | 1.089340 |
Solvation input
| CPCM Dielectric | -0.02959561Eh |
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 | -2209.92731954 | Eh |
| Nuclear Repulsion | 2750.42911158 | Eh |
| Electronic Energy | -4960.35643112 | Eh |
| One Electron Energy | -8512.15000733 | Eh |
| Two Electron Energy | 3551.79357621 | Eh |
| Potential Energy | -4413.65588469 | Eh |
| Kinetic Energy | 2203.72856515 | Eh |
| Virial Ratio | 2.00281285 | |
| Dispersion correction | -0.019518704 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.22140 | -17.66987 | -0.44847 |
| y | 22.81998 | -22.34755 | 0.47243 |
| z | -20.08228 | 19.85458 | -0.22770 |
| μ [Debye] | 1.75396 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92731954 | Eh |
| Final Single Point Energy | -2209.94683824 | |
| CPCM Dielectric | -0.02959561 | Eh |
| Nuclear Repulsion | 2750.42911158 | Eh |
| Dispersion correction | -0.019518704 | Eh |
Report data
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