GENERAL INFO
| Title: | pyraflufen-ethyl_CONF94_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362653 |
| 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 | 1.703424 |
| Cl2 | C20 | 1.722616 |
| F3 | C17 | 1.338545 |
| F4 | C23 | 1.344444 |
| F5 | C23 | 1.339914 |
| O6 | C18 | 1.346515 |
| O6 | C22 | 1.405013 |
| O7 | C15 | 1.342336 |
| O7 | C23 | 1.376124 |
| O8 | C24 | 1.315768 |
| O8 | C25 | 1.440919 |
| O9 | C24 | 1.204819 |
| N10 | C15 | 1.341622 |
| N10 | C21 | 1.445257 |
| N10 | N11 | 1.327998 |
| N11 | C12 | 1.320651 |
| C12 | C14 | 1.404043 |
| C12 | C13 | 1.464063 |
| C13 | C16 | 1.392873 |
| C13 | C17 | 1.382298 |
| C14 | C15 | 1.374253 |
| C16 | C18 | 1.387478 |
| C16 | H27 | 1.082159 |
| C17 | C19 | 1.379733 |
| C18 | C20 | 1.396915 |
| C19 | C20 | 1.382307 |
| C19 | H28 | 1.082016 |
| C21 | H30 | 1.085491 |
| C21 | H29 | 1.088291 |
| C21 | H31 | 1.088539 |
| C22 | H32 | 1.094095 |
| C22 | H33 | 1.092452 |
| C22 | C24 | 1.517973 |
| C23 | H34 | 1.092910 |
| C25 | C26 | 1.511533 |
| C25 | H36 | 1.090318 |
| C25 | H35 | 1.088540 |
| C26 | H37 | 1.089536 |
| C26 | H38 | 1.090457 |
| C26 | H39 | 1.090893 |
Solvation input
| CPCM Dielectric | -0.03210221Eh |
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 | -2209.92531800 | Eh |
| Nuclear Repulsion | 2822.80361229 | Eh |
| Electronic Energy | -5032.72893028 | Eh |
| One Electron Energy | -8656.88353820 | Eh |
| Two Electron Energy | 3624.15460792 | Eh |
| Potential Energy | -4413.65916969 | Eh |
| Kinetic Energy | 2203.73385170 | Eh |
| Virial Ratio | 2.00280953 | |
| Dispersion correction | -0.022264987 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.73564 | -8.59428 | -0.85864 |
| y | 19.08151 | -19.18663 | -0.10513 |
| z | 12.65802 | -12.06481 | 0.59321 |
| μ [Debye] | 2.66612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.925318 | Eh |
| Final Single Point Energy | -2209.94758298 | |
| CPCM Dielectric | -0.03210221 | Eh |
| Nuclear Repulsion | 2822.80361229 | Eh |
| Dispersion correction | -0.022264987 | Eh |
Report data
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