GENERAL INFO
| Title: | Flupyradifurone_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352825 |
| 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 | 1.734786 |
| F2 | C14 | 1.363394 |
| F3 | C14 | 1.361549 |
| O4 | C15 | 1.359501 |
| O4 | C11 | 1.412591 |
| O5 | C15 | 1.208205 |
| N6 | C9 | 1.341143 |
| N6 | C10 | 1.445368 |
| N6 | C8 | 1.447862 |
| N7 | C19 | 1.310320 |
| N7 | C17 | 1.326842 |
| C8 | H20 | 1.089170 |
| C8 | H21 | 1.093569 |
| C8 | C12 | 1.508233 |
| C9 | C11 | 1.502691 |
| C9 | C13 | 1.357253 |
| C10 | H22 | 1.090812 |
| C10 | C14 | 1.511703 |
| C10 | H23 | 1.091871 |
| C11 | H24 | 1.093836 |
| C11 | H25 | 1.091417 |
| C12 | C16 | 1.388818 |
| C12 | C17 | 1.388470 |
| C13 | C15 | 1.438318 |
| C13 | H26 | 1.078091 |
| C14 | H27 | 1.091153 |
| C16 | H28 | 1.082728 |
| C16 | C18 | 1.383983 |
| C17 | H29 | 1.085264 |
| C18 | H30 | 1.080602 |
| C18 | C19 | 1.384741 |
Solvation input
| CPCM Dielectric | -0.05121016Eh |
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 | -1383.88205114 | Eh |
| Nuclear Repulsion | 1553.84324814 | Eh |
| Electronic Energy | -2937.72529928 | Eh |
| One Electron Energy | -4985.08397542 | Eh |
| Two Electron Energy | 2047.35867613 | Eh |
| Potential Energy | -2763.46990158 | Eh |
| Kinetic Energy | 1379.58785044 | Eh |
| Virial Ratio | 2.00311267 | |
| Dispersion correction | -0.014844238 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.26229 | 7.86783 | 0.60554 |
| y | 6.33584 | -1.99773 | 4.33812 |
| z | 3.18917 | -0.73323 | 2.45593 |
| μ [Debye] | 12.76417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88205114 | Eh |
| Final Single Point Energy | -1383.89689538 | |
| CPCM Dielectric | -0.05121016 | Eh |
| Nuclear Repulsion | 1553.84324814 | Eh |
| Dispersion correction | -0.014844238 | Eh |
Report data
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