GENERAL INFO
| Title: | Flupyradifurone_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/352823 |
| 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 | 1.735771 |
| F2 | C14 | 1.361934 |
| F3 | C14 | 1.362952 |
| O4 | C11 | 1.412088 |
| O4 | C15 | 1.359863 |
| O5 | C15 | 1.207567 |
| N6 | C10 | 1.446353 |
| N6 | C9 | 1.341520 |
| N6 | C8 | 1.449590 |
| N7 | C19 | 1.307421 |
| N7 | C17 | 1.330667 |
| C8 | H20 | 1.094997 |
| C8 | C12 | 1.508413 |
| C8 | H21 | 1.090243 |
| C9 | C11 | 1.502624 |
| C9 | C13 | 1.356546 |
| C10 | C14 | 1.509563 |
| C10 | H22 | 1.090306 |
| C10 | H23 | 1.092082 |
| C11 | H24 | 1.093426 |
| C11 | H25 | 1.091599 |
| C12 | C17 | 1.386297 |
| C12 | C16 | 1.392203 |
| C13 | H26 | 1.078319 |
| C13 | C15 | 1.439459 |
| C14 | H27 | 1.091068 |
| C16 | C18 | 1.381235 |
| C16 | H28 | 1.083877 |
| C17 | H29 | 1.082001 |
| C18 | H30 | 1.080835 |
| C18 | C19 | 1.386190 |
Solvation input
| CPCM Dielectric | -0.05132043Eh |
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 | -1383.88135405 | Eh |
| Nuclear Repulsion | 1586.25068492 | Eh |
| Electronic Energy | -2970.13203897 | Eh |
| One Electron Energy | -5050.76614983 | Eh |
| Two Electron Energy | 2080.63411086 | Eh |
| Potential Energy | -2763.46503500 | Eh |
| Kinetic Energy | 1379.58368095 | Eh |
| Virial Ratio | 2.00311520 | |
| Dispersion correction | -0.015465250 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.14007 | 12.98671 | -0.15335 |
| y | 5.02497 | -0.93170 | 4.09327 |
| z | 12.59563 | -8.71410 | 3.88153 |
| μ [Debye] | 14.34365 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1383.88135405 | Eh |
| Final Single Point Energy | -1383.8968193 | |
| CPCM Dielectric | -0.05132043 | Eh |
| Nuclear Repulsion | 1586.25068492 | Eh |
| Dispersion correction | -0.015465250 | Eh |
Report data
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