GENERAL INFO
| Title: | pyraflufen-ethyl_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362756 |
| 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 | 1.702263 |
| Cl2 | C20 | 1.722726 |
| F3 | C17 | 1.338569 |
| F4 | C23 | 1.348012 |
| F5 | C23 | 1.343901 |
| O6 | C22 | 1.402095 |
| O6 | C18 | 1.346440 |
| O7 | C15 | 1.348713 |
| O7 | C23 | 1.371948 |
| O8 | C24 | 1.319118 |
| O8 | C25 | 1.440660 |
| O9 | C24 | 1.202685 |
| N10 | C15 | 1.344108 |
| N10 | N11 | 1.324793 |
| N10 | C21 | 1.445248 |
| N11 | C12 | 1.323356 |
| C12 | C13 | 1.463727 |
| C12 | C14 | 1.404348 |
| C13 | C16 | 1.395631 |
| C13 | C17 | 1.383674 |
| C14 | C15 | 1.373585 |
| C16 | C18 | 1.386525 |
| C16 | H27 | 1.081912 |
| C17 | C19 | 1.380236 |
| C18 | C20 | 1.397548 |
| C19 | C20 | 1.381386 |
| C19 | H28 | 1.081976 |
| C21 | H30 | 1.086117 |
| C21 | H31 | 1.086417 |
| C21 | H29 | 1.088548 |
| C22 | H33 | 1.092765 |
| C22 | H32 | 1.094739 |
| C22 | C24 | 1.516159 |
| C23 | H34 | 1.087556 |
| C25 | H35 | 1.088773 |
| C25 | C26 | 1.509679 |
| C25 | H36 | 1.090885 |
| C26 | H37 | 1.090225 |
| C26 | H38 | 1.089640 |
| C26 | H39 | 1.090804 |
Solvation input
| CPCM Dielectric | -0.03461642Eh |
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 | -2209.92891679 | Eh |
| Nuclear Repulsion | 2749.34572527 | Eh |
| Electronic Energy | -4959.27464207 | Eh |
| One Electron Energy | -8511.50196102 | Eh |
| Two Electron Energy | 3552.22731895 | Eh |
| Potential Energy | -4413.65551176 | Eh |
| Kinetic Energy | 2203.72659497 | Eh |
| Virial Ratio | 2.00281447 | |
| Dispersion correction | -0.019152285 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.29299 | -16.17624 | -1.88326 |
| y | 41.23848 | -38.02400 | 3.21448 |
| z | -0.08191 | 0.71533 | 0.63342 |
| μ [Debye] | 9.60543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92891679 | Eh |
| Final Single Point Energy | -2209.94806908 | |
| CPCM Dielectric | -0.03461642 | Eh |
| Nuclear Repulsion | 2749.34572527 | Eh |
| Dispersion correction | -0.019152285 | Eh |
Report data
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