GENERAL INFO
| Title: | Flupyradifurone_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352828 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H11ClF2N2O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C19 | 1.735243 |
| F2 | C14 | 1.362955 |
| F3 | C14 | 1.361006 |
| O4 | C15 | 1.359694 |
| O4 | C11 | 1.412379 |
| O5 | C15 | 1.208174 |
| N6 | C10 | 1.447017 |
| N6 | C9 | 1.341127 |
| N6 | C8 | 1.445628 |
| N7 | C17 | 1.326250 |
| N7 | C19 | 1.311202 |
| C8 | C12 | 1.509662 |
| C8 | H20 | 1.091587 |
| C8 | H21 | 1.092594 |
| C9 | C11 | 1.502753 |
| C9 | C13 | 1.356950 |
| C10 | H22 | 1.091143 |
| C10 | C14 | 1.514249 |
| C10 | H23 | 1.092168 |
| C11 | H24 | 1.093885 |
| C11 | H25 | 1.091125 |
| C12 | C17 | 1.389627 |
| C12 | C16 | 1.388493 |
| C13 | C15 | 1.438141 |
| C13 | H26 | 1.078147 |
| C14 | H27 | 1.090847 |
| C16 | H28 | 1.082578 |
| C16 | C18 | 1.385177 |
| C17 | H29 | 1.085379 |
| C18 | H30 | 1.080637 |
| C18 | C19 | 1.383718 |
Solvation input
| CPCM Dielectric | -0.05125443Eh |
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 | -1383.88227477 | Eh |
| Nuclear Repulsion | 1536.54491520 | Eh |
| Electronic Energy | -2920.42718996 | Eh |
| One Electron Energy | -4949.84668272 | Eh |
| Two Electron Energy | 2029.41949275 | Eh |
| Potential Energy | -2763.45357003 | Eh |
| Kinetic Energy | 1379.57129527 | Eh |
| Virial Ratio | 2.00312487 | |
| Dispersion correction | -0.014547964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.99755 | 7.29859 | 1.30104 |
| y | 3.40137 | 0.22333 | 3.62470 |
| z | -2.26148 | 2.81190 | 0.55042 |
| μ [Debye] | 9.88825 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88227477 | Eh |
| Final Single Point Energy | -1383.89682273 | |
| CPCM Dielectric | -0.05125443 | Eh |
| Nuclear Repulsion | 1536.5449152 | Eh |
| Dispersion correction | -0.014547964 | Eh |
Report data
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