GENERAL INFO
| Title: | pyraflufen-ethyl_CONF158_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362750 |
| 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 | 1.703513 |
| Cl2 | C20 | 1.722262 |
| F3 | C17 | 1.338152 |
| F4 | C23 | 1.347490 |
| F5 | C23 | 1.334953 |
| O6 | C18 | 1.346711 |
| O6 | C22 | 1.402888 |
| O7 | C15 | 1.345849 |
| O7 | C23 | 1.378782 |
| O8 | C24 | 1.318585 |
| O8 | C25 | 1.441660 |
| O9 | C24 | 1.202735 |
| N10 | C15 | 1.342431 |
| N10 | N11 | 1.324827 |
| N10 | C21 | 1.446247 |
| N11 | C12 | 1.324029 |
| C12 | C14 | 1.404810 |
| C12 | C13 | 1.463821 |
| C13 | C17 | 1.383819 |
| C13 | C16 | 1.395085 |
| C14 | C15 | 1.374426 |
| C16 | C18 | 1.386465 |
| C16 | H27 | 1.081851 |
| C17 | C19 | 1.380142 |
| C18 | C20 | 1.397027 |
| C19 | H28 | 1.082102 |
| C19 | C20 | 1.381433 |
| C21 | H29 | 1.085699 |
| C21 | H30 | 1.088701 |
| C21 | H31 | 1.086767 |
| C22 | H33 | 1.094787 |
| C22 | C24 | 1.517099 |
| C22 | H32 | 1.092568 |
| C23 | H34 | 1.092686 |
| C25 | H36 | 1.090498 |
| C25 | C26 | 1.510996 |
| C25 | H35 | 1.088658 |
| C26 | H39 | 1.090084 |
| C26 | H38 | 1.090475 |
| C26 | H37 | 1.090926 |
Solvation input
| CPCM Dielectric | -0.03251429Eh |
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 | -2209.92743549 | Eh |
| Nuclear Repulsion | 2767.40563889 | Eh |
| Electronic Energy | -4977.33307437 | Eh |
| One Electron Energy | -8546.56110965 | Eh |
| Two Electron Energy | 3569.22803527 | Eh |
| Potential Energy | -4413.64615401 | Eh |
| Kinetic Energy | 2203.71871853 | Eh |
| Virial Ratio | 2.00281738 | |
| Dispersion correction | -0.020689785 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.73706 | -9.92930 | -1.19224 |
| y | 38.10432 | -35.93063 | 2.17369 |
| z | 0.31538 | -1.78772 | -1.47234 |
| μ [Debye] | 7.32909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92743549 | Eh |
| Final Single Point Energy | -2209.94812527 | |
| CPCM Dielectric | -0.03251429 | Eh |
| Nuclear Repulsion | 2767.40563889 | Eh |
| Dispersion correction | -0.020689785 | Eh |
Report data
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