GENERAL INFO
| Title: | Chlorfenvinphos_CONF246_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386015 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C12H14Cl3O4P |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.722730 |
| Cl2 | C19 | 1.726462 |
| Cl3 | C20 | 1.717669 |
| P4 | O7 | 1.583066 |
| P4 | O6 | 1.583145 |
| P4 | O5 | 1.621333 |
| P4 | O8 | 1.474018 |
| O5 | C10 | 1.375029 |
| O6 | C11 | 1.446119 |
| O7 | C12 | 1.444516 |
| C9 | C10 | 1.475929 |
| C9 | C14 | 1.392127 |
| C9 | C13 | 1.392910 |
| C10 | C20 | 1.326503 |
| C11 | C15 | 1.505644 |
| C11 | H22 | 1.090789 |
| C11 | H21 | 1.091612 |
| C12 | C16 | 1.508824 |
| C12 | H24 | 1.091284 |
| C12 | H23 | 1.088641 |
| C13 | C17 | 1.385127 |
| C14 | C18 | 1.383304 |
| C14 | H25 | 1.081945 |
| C15 | H28 | 1.090112 |
| C15 | H26 | 1.090150 |
| C15 | H27 | 1.090222 |
| C16 | H29 | 1.090647 |
| C16 | H31 | 1.090737 |
| C16 | H30 | 1.090171 |
| C17 | H32 | 1.081143 |
| C17 | C19 | 1.384827 |
| C18 | C19 | 1.385290 |
| C18 | H33 | 1.080986 |
| C20 | H34 | 1.082031 |
Solvation input
| CPCM Dielectric | -0.02426596Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| P | 2.1200 |
| O | 1.6280 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2488.79933486 | Eh |
| Nuclear Repulsion | 2295.93964023 | Eh |
| Electronic Energy | -4784.73897508 | Eh |
| One Electron Energy | -7996.50738790 | Eh |
| Two Electron Energy | 3211.76841282 | Eh |
| Potential Energy | -4971.52212730 | Eh |
| Kinetic Energy | 2482.72279245 | Eh |
| Virial Ratio | 2.00244753 | |
| Dispersion correction | -0.019825483 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.48416 | -34.04930 | 1.43486 |
| y | 10.26253 | -10.51643 | -0.25390 |
| z | -17.09800 | 15.89409 | -1.20390 |
| μ [Debye] | 4.80437 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79933486 | Eh |
| Final Single Point Energy | -2488.81916034 | |
| CPCM Dielectric | -0.02426596 | Eh |
| Nuclear Repulsion | 2295.93964023 | Eh |
| Dispersion correction | -0.019825483 | Eh |
Report data
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