GENERAL INFO
| Title: | pyraflufen-ethyl_CONF98_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/362651 |
| 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 | 1.705355 |
| Cl2 | C20 | 1.722163 |
| F3 | C17 | 1.337413 |
| F4 | C23 | 1.348461 |
| F5 | C23 | 1.335074 |
| O6 | C18 | 1.346042 |
| O6 | C22 | 1.403698 |
| O7 | C15 | 1.345883 |
| O7 | C23 | 1.377735 |
| O8 | C25 | 1.440801 |
| O8 | C24 | 1.315631 |
| O9 | C24 | 1.205049 |
| N10 | C15 | 1.342439 |
| N10 | N11 | 1.325464 |
| N10 | C21 | 1.445893 |
| N11 | C12 | 1.322413 |
| C12 | C13 | 1.463438 |
| C12 | C14 | 1.405023 |
| C13 | C17 | 1.384527 |
| C13 | C16 | 1.395073 |
| C14 | C15 | 1.372598 |
| C16 | H27 | 1.081631 |
| C16 | C18 | 1.387160 |
| C17 | C19 | 1.379910 |
| C18 | C20 | 1.396922 |
| C19 | C20 | 1.381715 |
| C19 | H28 | 1.082113 |
| C21 | H30 | 1.085842 |
| C21 | H29 | 1.088495 |
| C21 | H31 | 1.087806 |
| C22 | H32 | 1.092509 |
| C22 | C24 | 1.516183 |
| C22 | H33 | 1.094828 |
| C23 | H34 | 1.092357 |
| C25 | C26 | 1.510049 |
| C25 | H35 | 1.090109 |
| C25 | H36 | 1.088257 |
| C26 | H39 | 1.089844 |
| C26 | H38 | 1.089856 |
| C26 | H37 | 1.090319 |
Solvation input
| CPCM Dielectric | -0.03102510Eh |
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 | -2209.92695616 | Eh |
| Nuclear Repulsion | 2797.86202996 | Eh |
| Electronic Energy | -5007.78898612 | Eh |
| One Electron Energy | -8606.64543756 | Eh |
| Two Electron Energy | 3598.85645144 | Eh |
| Potential Energy | -4413.64962450 | Eh |
| Kinetic Energy | 2203.72266834 | Eh |
| Virial Ratio | 2.00281537 | |
| Dispersion correction | -0.021085033 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.69784 | -5.35891 | -0.66107 |
| y | 10.57404 | -10.26111 | 0.31293 |
| z | 20.71099 | -19.82159 | 0.88940 |
| μ [Debye] | 2.92690 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2209.92695616 | Eh |
| Final Single Point Energy | -2209.94804119 | |
| CPCM Dielectric | -0.0310251 | Eh |
| Nuclear Repulsion | 2797.86202996 | Eh |
| Dispersion correction | -0.021085033 | Eh |
Report data
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