GENERAL INFO
| Title: | pyraflufen-ethyl_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362676 |
| 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 | 1.701666 |
| Cl2 | C20 | 1.721918 |
| F3 | C17 | 1.338162 |
| F4 | C23 | 1.344311 |
| F5 | C23 | 1.348233 |
| O6 | C22 | 1.405160 |
| O6 | C18 | 1.347409 |
| O7 | C15 | 1.349331 |
| O7 | C23 | 1.373027 |
| O8 | C24 | 1.318915 |
| O8 | C25 | 1.441416 |
| O9 | C24 | 1.202775 |
| N10 | C21 | 1.445200 |
| N10 | N11 | 1.324744 |
| N10 | C15 | 1.344262 |
| N11 | C12 | 1.322953 |
| C12 | C14 | 1.403752 |
| C12 | C13 | 1.463844 |
| C13 | C16 | 1.393942 |
| C13 | C17 | 1.382870 |
| C14 | C15 | 1.374218 |
| C16 | C18 | 1.385763 |
| C16 | H27 | 1.081211 |
| C17 | C19 | 1.381040 |
| C18 | C20 | 1.396706 |
| C19 | H28 | 1.082152 |
| C19 | C20 | 1.382189 |
| C21 | H29 | 1.088495 |
| C21 | H31 | 1.085759 |
| C21 | H30 | 1.086511 |
| C22 | H33 | 1.092533 |
| C22 | H32 | 1.093897 |
| C22 | C24 | 1.519891 |
| C23 | H34 | 1.087432 |
| C25 | H36 | 1.088576 |
| C25 | H35 | 1.090750 |
| C25 | C26 | 1.512244 |
| C26 | H39 | 1.090929 |
| C26 | H38 | 1.090904 |
| C26 | H37 | 1.090035 |
Solvation input
| CPCM Dielectric | -0.03409546Eh |
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 | -2209.92679280 | Eh |
| Nuclear Repulsion | 2851.35474495 | Eh |
| Electronic Energy | -5061.28153776 | Eh |
| One Electron Energy | -8715.18191576 | Eh |
| Two Electron Energy | 3653.90037800 | Eh |
| Potential Energy | -4413.65308674 | Eh |
| Kinetic Energy | 2203.72629393 | Eh |
| Virial Ratio | 2.00281364 | |
| Dispersion correction | -0.022032282 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.81968 | 1.00264 | -2.81704 |
| y | 24.43403 | -22.71958 | 1.71445 |
| z | 17.57709 | -15.64708 | 1.93002 |
| μ [Debye] | 9.71220 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.9267928 | Eh |
| Final Single Point Energy | -2209.94882509 | |
| CPCM Dielectric | -0.03409546 | Eh |
| Nuclear Repulsion | 2851.35474495 | Eh |
| Dispersion correction | -0.022032282 | Eh |
Report data
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