GENERAL INFO
| Title: | pyraflufen-ethyl_CONF126_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362757 |
| 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 | 1.701857 |
| Cl2 | C20 | 1.722695 |
| F3 | C17 | 1.338658 |
| F4 | C23 | 1.344374 |
| F5 | C23 | 1.348210 |
| O6 | C18 | 1.346776 |
| O6 | C22 | 1.402318 |
| O7 | C15 | 1.348389 |
| O7 | C23 | 1.371999 |
| O8 | C25 | 1.441021 |
| O8 | C24 | 1.318455 |
| O9 | C24 | 1.202559 |
| N10 | N11 | 1.324415 |
| N10 | C15 | 1.343802 |
| N10 | C21 | 1.444758 |
| N11 | C12 | 1.323300 |
| C12 | C13 | 1.462712 |
| C12 | C14 | 1.403850 |
| C13 | C16 | 1.394465 |
| C13 | C17 | 1.383615 |
| C14 | C15 | 1.373726 |
| C16 | C18 | 1.386391 |
| C16 | H27 | 1.082015 |
| C17 | C19 | 1.379995 |
| C18 | C20 | 1.396876 |
| C19 | H28 | 1.081966 |
| C19 | C20 | 1.381766 |
| C21 | H30 | 1.086768 |
| C21 | H31 | 1.086323 |
| C21 | H29 | 1.088785 |
| C22 | H32 | 1.094672 |
| C22 | C24 | 1.516683 |
| C22 | H33 | 1.092690 |
| C23 | H34 | 1.087620 |
| C25 | H35 | 1.088641 |
| C25 | C26 | 1.510119 |
| C25 | H36 | 1.091059 |
| C26 | H39 | 1.090318 |
| C26 | H37 | 1.089421 |
| C26 | H38 | 1.090792 |
Solvation input
| CPCM Dielectric | -0.03507458Eh |
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 | -2209.92846665 | Eh |
| Nuclear Repulsion | 2757.44140068 | Eh |
| Electronic Energy | -4967.36986734 | Eh |
| One Electron Energy | -8527.83400771 | Eh |
| Two Electron Energy | 3560.46414038 | Eh |
| Potential Energy | -4413.66787804 | Eh |
| Kinetic Energy | 2203.73941139 | Eh |
| Virial Ratio | 2.00280843 | |
| Dispersion correction | -0.019420169 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 14.14070 | -16.11477 | -1.97407 |
| y | 39.43466 | -36.17531 | 3.25935 |
| z | -19.32302 | 19.25752 | -0.06550 |
| μ [Debye] | 9.68709 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92846665 | Eh |
| Final Single Point Energy | -2209.94788682 | |
| CPCM Dielectric | -0.03507458 | Eh |
| Nuclear Repulsion | 2757.44140068 | Eh |
| Dispersion correction | -0.019420169 | Eh |
Report data
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