GENERAL INFO
| Title: | pyraflufen-ethyl_CONF333_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362699 |
| 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 | 1.704493 |
| Cl2 | C20 | 1.721665 |
| F3 | C17 | 1.337894 |
| F4 | C23 | 1.343811 |
| F5 | C23 | 1.348737 |
| O6 | C22 | 1.404336 |
| O6 | C18 | 1.343036 |
| O7 | C15 | 1.348742 |
| O7 | C23 | 1.371117 |
| O8 | C24 | 1.320456 |
| O8 | C25 | 1.439558 |
| O9 | C24 | 1.201517 |
| N10 | N11 | 1.324212 |
| N10 | C21 | 1.445044 |
| N10 | C15 | 1.343732 |
| N11 | C12 | 1.322808 |
| C12 | C14 | 1.406244 |
| C12 | C13 | 1.463264 |
| C13 | C16 | 1.396515 |
| C13 | C17 | 1.385897 |
| C14 | C15 | 1.372566 |
| C16 | C18 | 1.387179 |
| C16 | H27 | 1.080848 |
| C17 | C19 | 1.380441 |
| C18 | C20 | 1.397434 |
| C19 | C20 | 1.380888 |
| C19 | H28 | 1.082000 |
| C21 | H30 | 1.085615 |
| C21 | H29 | 1.086092 |
| C21 | H31 | 1.088158 |
| C22 | H32 | 1.097086 |
| C22 | H33 | 1.096278 |
| C22 | C24 | 1.509876 |
| C23 | H34 | 1.087768 |
| C25 | H36 | 1.090828 |
| C25 | H35 | 1.088806 |
| C25 | C26 | 1.510104 |
| C26 | H37 | 1.090780 |
| C26 | H38 | 1.090284 |
| C26 | H39 | 1.089367 |
Solvation input
| CPCM Dielectric | -0.03632946Eh |
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 | -2209.92765419 | Eh |
| Nuclear Repulsion | 2693.42252214 | Eh |
| Electronic Energy | -4903.35017633 | Eh |
| One Electron Energy | -8399.01743698 | Eh |
| Two Electron Energy | 3495.66726064 | Eh |
| Potential Energy | -4413.65768673 | Eh |
| Kinetic Energy | 2203.73003253 | Eh |
| Virial Ratio | 2.00281233 | |
| Dispersion correction | -0.018426349 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.29679 | -16.40369 | -3.10690 |
| y | 23.70447 | -22.09709 | 1.60738 |
| z | 6.16597 | -6.05465 | 0.11132 |
| μ [Debye] | 8.89588 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92765419 | Eh |
| Final Single Point Energy | -2209.94608054 | |
| CPCM Dielectric | -0.03632946 | Eh |
| Nuclear Repulsion | 2693.42252214 | Eh |
| Dispersion correction | -0.018426349 | Eh |
Report data
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