GENERAL INFO
| Title: | pyraflufen-ethyl_CONF1_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362770 |
| 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 | 1.704802 |
| Cl2 | C20 | 1.722098 |
| F3 | C17 | 1.337297 |
| F4 | C23 | 1.343324 |
| F5 | C23 | 1.348661 |
| O6 | C18 | 1.347683 |
| O6 | C22 | 1.406033 |
| O7 | C15 | 1.348607 |
| O7 | C23 | 1.372192 |
| O8 | C25 | 1.439530 |
| O8 | C24 | 1.314733 |
| O9 | C24 | 1.204352 |
| N10 | N11 | 1.324252 |
| N10 | C21 | 1.444921 |
| N10 | C15 | 1.344126 |
| N11 | C12 | 1.322817 |
| C12 | C14 | 1.406150 |
| C12 | C13 | 1.462995 |
| C13 | C16 | 1.394889 |
| C13 | C17 | 1.386568 |
| C14 | C15 | 1.372663 |
| C16 | C18 | 1.386792 |
| C16 | H27 | 1.081398 |
| C17 | C19 | 1.379796 |
| C18 | C20 | 1.395166 |
| C19 | C20 | 1.381974 |
| C19 | H28 | 1.081989 |
| C21 | H30 | 1.088474 |
| C21 | H29 | 1.085827 |
| C21 | H31 | 1.086191 |
| C22 | H33 | 1.092765 |
| C22 | C24 | 1.517868 |
| C22 | H32 | 1.093498 |
| C23 | H34 | 1.087538 |
| C25 | H36 | 1.089424 |
| C25 | H35 | 1.090246 |
| C25 | C26 | 1.509068 |
| C26 | H38 | 1.090549 |
| C26 | H39 | 1.090468 |
| C26 | H37 | 1.089981 |
Solvation input
| CPCM Dielectric | -0.03184752Eh |
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 | -2209.92447771 | Eh |
| Nuclear Repulsion | 2861.36012809 | Eh |
| Electronic Energy | -5071.28460580 | Eh |
| One Electron Energy | -8734.95904914 | Eh |
| Two Electron Energy | 3663.67444334 | Eh |
| Potential Energy | -4413.66219897 | Eh |
| Kinetic Energy | 2203.73772126 | Eh |
| Virial Ratio | 2.00280739 | |
| Dispersion correction | -0.022962129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.40676 | -6.18967 | -1.78291 |
| y | 4.90117 | -4.89181 | 0.00935 |
| z | -8.43317 | 7.76579 | -0.66738 |
| μ [Debye] | 4.83895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92447771 | Eh |
| Final Single Point Energy | -2209.94743983 | |
| CPCM Dielectric | -0.03184752 | Eh |
| Nuclear Repulsion | 2861.36012809 | Eh |
| Dispersion correction | -0.022962129 | Eh |
Report data
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