GENERAL INFO
| Title: | Flupyradifurone_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352837 |
| 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 | 1.734903 |
| F2 | C14 | 1.363190 |
| F3 | C14 | 1.362023 |
| O4 | C15 | 1.359231 |
| O4 | C11 | 1.412334 |
| O5 | C15 | 1.208671 |
| N6 | C10 | 1.446681 |
| N6 | C9 | 1.341421 |
| N6 | C8 | 1.453485 |
| N7 | C19 | 1.310656 |
| N7 | C17 | 1.327646 |
| C8 | C12 | 1.506361 |
| C8 | H20 | 1.089127 |
| C8 | H21 | 1.089564 |
| C9 | C13 | 1.358503 |
| C9 | C11 | 1.504855 |
| C10 | H22 | 1.090335 |
| C10 | C14 | 1.511228 |
| C10 | H23 | 1.092911 |
| C11 | H24 | 1.093584 |
| C11 | H25 | 1.090891 |
| C12 | C16 | 1.389824 |
| C12 | C17 | 1.389096 |
| C13 | H26 | 1.077977 |
| C13 | C15 | 1.436534 |
| C14 | H27 | 1.090952 |
| C16 | H28 | 1.083424 |
| C16 | C18 | 1.383693 |
| C17 | H29 | 1.084541 |
| C18 | C19 | 1.384613 |
| C18 | H30 | 1.080698 |
Solvation input
| CPCM Dielectric | -0.04879511Eh |
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 | -1383.88080731 | Eh |
| Nuclear Repulsion | 1545.78866155 | Eh |
| Electronic Energy | -2929.66946886 | Eh |
| One Electron Energy | -4968.83861155 | Eh |
| Two Electron Energy | 2039.16914270 | Eh |
| Potential Energy | -2763.46314329 | Eh |
| Kinetic Energy | 1379.58233598 | Eh |
| Virial Ratio | 2.00311578 | |
| Dispersion correction | -0.014616923 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.94041 | 8.59963 | 2.65921 |
| y | 3.89718 | 0.11512 | 4.01230 |
| z | -2.12553 | 1.57991 | -0.54562 |
| μ [Debye] | 12.31335 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88080731 | Eh |
| Final Single Point Energy | -1383.89542423 | |
| CPCM Dielectric | -0.04879511 | Eh |
| Nuclear Repulsion | 1545.78866155 | Eh |
| Dispersion correction | -0.014616923 | Eh |
Report data
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