GENERAL INFO
| Title: | pyraflufen-ethyl_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362712 |
| 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 | 1.705783 |
| Cl2 | C20 | 1.722020 |
| F3 | C17 | 1.337470 |
| F4 | C23 | 1.349271 |
| F5 | C23 | 1.343080 |
| O6 | C18 | 1.346789 |
| O6 | C22 | 1.401576 |
| O7 | C15 | 1.348330 |
| O7 | C23 | 1.372696 |
| O8 | C24 | 1.317650 |
| O8 | C25 | 1.440850 |
| O9 | C24 | 1.202802 |
| N10 | C15 | 1.343902 |
| N10 | N11 | 1.324337 |
| N10 | C21 | 1.445271 |
| N11 | C12 | 1.323258 |
| C12 | C13 | 1.463889 |
| C12 | C14 | 1.406948 |
| C13 | C16 | 1.395642 |
| C13 | C17 | 1.386629 |
| C14 | C15 | 1.373076 |
| C16 | C18 | 1.386839 |
| C16 | H27 | 1.081088 |
| C17 | C19 | 1.379978 |
| C18 | C20 | 1.395891 |
| C19 | C20 | 1.381118 |
| C19 | H28 | 1.082138 |
| C21 | H31 | 1.088491 |
| C21 | H29 | 1.085920 |
| C21 | H30 | 1.086485 |
| C22 | H33 | 1.094300 |
| C22 | C24 | 1.515960 |
| C22 | H32 | 1.092746 |
| C23 | H34 | 1.087666 |
| C25 | C26 | 1.506357 |
| C25 | H35 | 1.092274 |
| C25 | H36 | 1.091268 |
| C26 | H39 | 1.090337 |
| C26 | H37 | 1.090856 |
| C26 | H38 | 1.090211 |
Solvation input
| CPCM Dielectric | -0.03542127Eh |
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 | -2209.92892131 | Eh |
| Nuclear Repulsion | 2802.75145426 | Eh |
| Electronic Energy | -5012.68037557 | Eh |
| One Electron Energy | -8618.00754605 | Eh |
| Two Electron Energy | 3605.32717047 | Eh |
| Potential Energy | -4413.64426184 | Eh |
| Kinetic Energy | 2203.71534053 | Eh |
| Virial Ratio | 2.00281959 | |
| Dispersion correction | -0.020423023 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -1.91268 | -0.76976 | -2.68244 |
| y | 19.47557 | -17.89314 | 1.58243 |
| z | -5.84426 | 4.62331 | -1.22095 |
| μ [Debye] | 8.50280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92892131 | Eh |
| Final Single Point Energy | -2209.94934433 | |
| CPCM Dielectric | -0.03542127 | Eh |
| Nuclear Repulsion | 2802.75145426 | Eh |
| Dispersion correction | -0.020423023 | Eh |
Report data
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