GENERAL INFO
| Title: | pyraflufen-ethyl_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362722 |
| 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 | 1.704721 |
| Cl2 | C20 | 1.722259 |
| F3 | C17 | 1.337095 |
| F4 | C23 | 1.344155 |
| F5 | C23 | 1.348210 |
| O6 | C18 | 1.346776 |
| O6 | C22 | 1.403165 |
| O7 | C15 | 1.348726 |
| O7 | C23 | 1.372419 |
| O8 | C24 | 1.318531 |
| O8 | C25 | 1.440852 |
| O9 | C24 | 1.202801 |
| N10 | C15 | 1.343655 |
| N10 | N11 | 1.323867 |
| N10 | C21 | 1.445693 |
| N11 | C12 | 1.323293 |
| C12 | C13 | 1.463736 |
| C12 | C14 | 1.406256 |
| C13 | C16 | 1.394782 |
| C13 | C17 | 1.385817 |
| C14 | C15 | 1.373385 |
| C16 | C18 | 1.387337 |
| C16 | H27 | 1.080337 |
| C17 | C19 | 1.379943 |
| C18 | C20 | 1.396254 |
| C19 | C20 | 1.381472 |
| C19 | H28 | 1.082103 |
| C21 | H31 | 1.085972 |
| C21 | H29 | 1.086609 |
| C21 | H30 | 1.088465 |
| C22 | H33 | 1.092928 |
| C22 | C24 | 1.517165 |
| C22 | H32 | 1.094798 |
| C23 | H34 | 1.087644 |
| C25 | H35 | 1.090872 |
| C25 | H36 | 1.088564 |
| C25 | C26 | 1.510913 |
| C26 | H38 | 1.090771 |
| C26 | H37 | 1.090666 |
| C26 | H39 | 1.089701 |
Solvation input
| CPCM Dielectric | -0.03434142Eh |
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 | -2209.92725135 | Eh |
| Nuclear Repulsion | 2809.25921129 | Eh |
| Electronic Energy | -5019.18646264 | Eh |
| One Electron Energy | -8630.83247312 | Eh |
| Two Electron Energy | 3611.64601048 | Eh |
| Potential Energy | -4413.65087017 | Eh |
| Kinetic Energy | 2203.72361882 | Eh |
| Virial Ratio | 2.00281507 | |
| Dispersion correction | -0.020961561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.55265 | -4.12932 | -2.57667 |
| y | 17.54215 | -15.32722 | 2.21494 |
| z | -21.64771 | 20.92982 | -0.71788 |
| μ [Debye] | 8.82723 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92725135 | Eh |
| Final Single Point Energy | -2209.94821291 | |
| CPCM Dielectric | -0.03434142 | Eh |
| Nuclear Repulsion | 2809.25921129 | Eh |
| Dispersion correction | -0.020961561 | Eh |
Report data
This HTML file
