GENERAL INFO
| Title: | pyraflufen-ethyl_CONF197_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362740 |
| 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 | 1.704652 |
| Cl2 | C20 | 1.721580 |
| F3 | C17 | 1.338182 |
| F4 | C23 | 1.347700 |
| F5 | C23 | 1.333911 |
| O6 | C18 | 1.347383 |
| O6 | C22 | 1.404684 |
| O7 | C15 | 1.345888 |
| O7 | C23 | 1.377656 |
| O8 | C24 | 1.319465 |
| O8 | C25 | 1.441166 |
| O9 | C24 | 1.202439 |
| N10 | C21 | 1.445352 |
| N10 | C15 | 1.341616 |
| N10 | N11 | 1.324834 |
| N11 | C12 | 1.323338 |
| C12 | C14 | 1.405097 |
| C12 | C13 | 1.462988 |
| C13 | C16 | 1.394402 |
| C13 | C17 | 1.382928 |
| C14 | C15 | 1.374277 |
| C16 | H27 | 1.081523 |
| C16 | C18 | 1.385991 |
| C17 | C19 | 1.380822 |
| C18 | C20 | 1.397124 |
| C19 | C20 | 1.381988 |
| C19 | H28 | 1.082142 |
| C21 | H30 | 1.087083 |
| C21 | H31 | 1.085407 |
| C21 | H29 | 1.088480 |
| C22 | H33 | 1.092607 |
| C22 | H32 | 1.093700 |
| C22 | C24 | 1.519571 |
| C23 | H34 | 1.091302 |
| C25 | H36 | 1.088519 |
| C25 | H35 | 1.090486 |
| C25 | C26 | 1.511821 |
| C26 | H37 | 1.090760 |
| C26 | H38 | 1.090712 |
| C26 | H39 | 1.090094 |
Solvation input
| CPCM Dielectric | -0.03147453Eh |
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 | -2209.92632462 | Eh |
| Nuclear Repulsion | 2809.93024080 | Eh |
| Electronic Energy | -5019.85656542 | Eh |
| One Electron Energy | -8631.30807653 | Eh |
| Two Electron Energy | 3611.45151112 | Eh |
| Potential Energy | -4413.65927051 | Eh |
| Kinetic Energy | 2203.73294590 | Eh |
| Virial Ratio | 2.00281040 | |
| Dispersion correction | -0.021289209 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.42323 | -3.85009 | -1.42687 |
| y | 26.87066 | -25.00150 | 1.86915 |
| z | 14.93860 | -13.47750 | 1.46110 |
| μ [Debye] | 7.03692 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92632462 | Eh |
| Final Single Point Energy | -2209.94761383 | |
| CPCM Dielectric | -0.03147453 | Eh |
| Nuclear Repulsion | 2809.9302408 | Eh |
| Dispersion correction | -0.021289209 | Eh |
Report data
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