GENERAL INFO
| Title: | pyraflufen-ethyl_CONF334_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362698 |
| 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 | 1.704951 |
| Cl2 | C20 | 1.722059 |
| F3 | C17 | 1.338000 |
| F4 | C23 | 1.348342 |
| F5 | C23 | 1.344130 |
| O6 | C22 | 1.404308 |
| O6 | C18 | 1.342720 |
| O7 | C15 | 1.348766 |
| O7 | C23 | 1.372752 |
| O8 | C24 | 1.320314 |
| O8 | C25 | 1.439715 |
| O9 | C24 | 1.201332 |
| N10 | N11 | 1.324374 |
| N10 | C21 | 1.445514 |
| N10 | C15 | 1.343632 |
| N11 | C12 | 1.323263 |
| C12 | C14 | 1.406589 |
| C12 | C13 | 1.463121 |
| C13 | C16 | 1.396654 |
| C13 | C17 | 1.385964 |
| C14 | C15 | 1.372227 |
| C16 | C18 | 1.386900 |
| C16 | H27 | 1.080706 |
| C17 | C19 | 1.380694 |
| C18 | C20 | 1.397313 |
| C19 | C20 | 1.380873 |
| C19 | H28 | 1.082120 |
| C21 | H29 | 1.086034 |
| C21 | H30 | 1.088158 |
| C21 | H31 | 1.086340 |
| C22 | H33 | 1.097497 |
| C22 | H32 | 1.095903 |
| C22 | C24 | 1.509802 |
| C23 | H34 | 1.087531 |
| C25 | H36 | 1.090743 |
| C25 | H35 | 1.088838 |
| C25 | C26 | 1.510049 |
| C26 | H38 | 1.089807 |
| C26 | H37 | 1.090337 |
| C26 | H39 | 1.090774 |
Solvation input
| CPCM Dielectric | -0.03631944Eh |
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 | -2209.92759697 | Eh |
| Nuclear Repulsion | 2696.39830467 | Eh |
| Electronic Energy | -4906.32590164 | Eh |
| One Electron Energy | -8404.93624973 | Eh |
| Two Electron Energy | 3498.61034809 | Eh |
| Potential Energy | -4413.65244523 | Eh |
| Kinetic Energy | 2203.72484825 | Eh |
| Virial Ratio | 2.00281467 | |
| Dispersion correction | -0.018433565 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.51020 | -14.64480 | -3.13461 |
| y | 22.35184 | -20.77293 | 1.57891 |
| z | -7.37974 | 7.04690 | -0.33285 |
| μ [Debye] | 8.96124 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92759697 | Eh |
| Final Single Point Energy | -2209.94603054 | |
| CPCM Dielectric | -0.03631944 | Eh |
| Nuclear Repulsion | 2696.39830467 | Eh |
| Dispersion correction | -0.018433565 | Eh |
Report data
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