GENERAL INFO
| Title: | pyraflufen-ethyl_CONF109_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362766 |
| 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 | 1.706978 |
| Cl2 | C20 | 1.722486 |
| F3 | C17 | 1.337608 |
| F4 | C23 | 1.338965 |
| F5 | C23 | 1.344233 |
| O6 | C18 | 1.345778 |
| O6 | C22 | 1.403704 |
| O7 | C15 | 1.342009 |
| O7 | C23 | 1.375535 |
| O8 | C25 | 1.440616 |
| O8 | C24 | 1.314390 |
| O9 | C24 | 1.205410 |
| N10 | C15 | 1.341250 |
| N10 | N11 | 1.327394 |
| N10 | C21 | 1.445329 |
| N11 | C12 | 1.320242 |
| C12 | C13 | 1.463537 |
| C12 | C14 | 1.407496 |
| C13 | C17 | 1.384921 |
| C13 | C16 | 1.394613 |
| C14 | C15 | 1.375364 |
| C16 | C18 | 1.386760 |
| C16 | H27 | 1.081441 |
| C17 | C19 | 1.379754 |
| C18 | C20 | 1.396779 |
| C19 | C20 | 1.381670 |
| C19 | H28 | 1.082074 |
| C21 | H30 | 1.085415 |
| C21 | H29 | 1.088723 |
| C21 | H31 | 1.088036 |
| C22 | H32 | 1.094783 |
| C22 | C24 | 1.516212 |
| C22 | H33 | 1.092463 |
| C23 | H34 | 1.092638 |
| C25 | C26 | 1.509881 |
| C25 | H36 | 1.088649 |
| C25 | H35 | 1.090647 |
| C26 | H39 | 1.090346 |
| C26 | H37 | 1.090735 |
| C26 | H38 | 1.089999 |
Solvation input
| CPCM Dielectric | -0.03357477Eh |
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 | -2209.92593596 | Eh |
| Nuclear Repulsion | 2794.90769952 | Eh |
| Electronic Energy | -5004.83363548 | Eh |
| One Electron Energy | -8601.09783602 | Eh |
| Two Electron Energy | 3596.26420054 | Eh |
| Potential Energy | -4413.64457812 | Eh |
| Kinetic Energy | 2203.71864216 | Eh |
| Virial Ratio | 2.00281674 | |
| Dispersion correction | -0.020577145 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 8.72269 | -9.52539 | -0.80270 |
| y | 12.41222 | -12.29790 | 0.11432 |
| z | 0.11175 | 0.38933 | 0.50107 |
| μ [Debye] | 2.42268 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92593596 | Eh |
| Final Single Point Energy | -2209.94651311 | |
| CPCM Dielectric | -0.03357477 | Eh |
| Nuclear Repulsion | 2794.90769952 | Eh |
| Dispersion correction | -0.020577145 | Eh |
Report data
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