GENERAL INFO
| Title: | pyraflufen-ethyl_CONF411_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362684 |
| 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 | 1.701975 |
| Cl2 | C20 | 1.722128 |
| F3 | C17 | 1.338842 |
| F4 | C23 | 1.348129 |
| F5 | C23 | 1.344136 |
| O6 | C18 | 1.343031 |
| O6 | C22 | 1.405957 |
| O7 | C15 | 1.348922 |
| O7 | C23 | 1.371629 |
| O8 | C25 | 1.440658 |
| O8 | C24 | 1.320147 |
| O9 | C24 | 1.201598 |
| N10 | N11 | 1.325495 |
| N10 | C21 | 1.444805 |
| N10 | C15 | 1.344293 |
| N11 | C12 | 1.322565 |
| C12 | C13 | 1.462802 |
| C12 | C14 | 1.403743 |
| C13 | C16 | 1.394694 |
| C13 | C17 | 1.383636 |
| C14 | C15 | 1.373124 |
| C16 | C18 | 1.386900 |
| C16 | H27 | 1.081831 |
| C17 | C19 | 1.380267 |
| C18 | C20 | 1.398118 |
| C19 | C20 | 1.381525 |
| C19 | H28 | 1.082061 |
| C21 | H30 | 1.086234 |
| C21 | H31 | 1.088581 |
| C21 | H29 | 1.085999 |
| C22 | H33 | 1.094850 |
| C22 | H32 | 1.097241 |
| C22 | C24 | 1.509678 |
| C23 | H34 | 1.087456 |
| C25 | H36 | 1.091027 |
| C25 | H35 | 1.088590 |
| C25 | C26 | 1.510790 |
| C26 | H38 | 1.089388 |
| C26 | H37 | 1.090435 |
| C26 | H39 | 1.090880 |
Solvation input
| CPCM Dielectric | -0.03614837Eh |
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 | -2209.92752797 | Eh |
| Nuclear Repulsion | 2672.47428924 | Eh |
| Electronic Energy | -4882.40181721 | Eh |
| One Electron Energy | -8357.42084685 | Eh |
| Two Electron Energy | 3475.01902963 | Eh |
| Potential Energy | -4413.66384563 | Eh |
| Kinetic Energy | 2203.73631766 | Eh |
| Virial Ratio | 2.00280942 | |
| Dispersion correction | -0.018137950 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.91592 | -27.29070 | -2.37479 |
| y | 43.35270 | -40.40134 | 2.95136 |
| z | 0.17374 | -0.04754 | 0.12621 |
| μ [Debye] | 9.63408 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92752797 | Eh |
| Final Single Point Energy | -2209.94566592 | |
| CPCM Dielectric | -0.03614837 | Eh |
| Nuclear Repulsion | 2672.47428924 | Eh |
| Dispersion correction | -0.018137950 | Eh |
Report data
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