GENERAL INFO
| Title: | Chlorfenvinphos_CONF284_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386002 |
| 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 | 1.722335 |
| Cl2 | C19 | 1.726806 |
| Cl3 | C20 | 1.716087 |
| P4 | O6 | 1.584511 |
| P4 | O7 | 1.583179 |
| P4 | O5 | 1.620635 |
| P4 | O8 | 1.474724 |
| O5 | C10 | 1.376027 |
| O6 | C11 | 1.447199 |
| O7 | C12 | 1.447581 |
| C9 | C13 | 1.393429 |
| C9 | C10 | 1.473792 |
| C9 | C14 | 1.393026 |
| C10 | C20 | 1.326809 |
| C11 | H21 | 1.092126 |
| C11 | H22 | 1.089165 |
| C11 | C15 | 1.507293 |
| C12 | H24 | 1.089000 |
| C12 | H23 | 1.092601 |
| C12 | C16 | 1.507585 |
| C13 | C17 | 1.386043 |
| C14 | H25 | 1.082210 |
| C14 | C18 | 1.382507 |
| C15 | H28 | 1.090784 |
| C15 | H27 | 1.089775 |
| C15 | H26 | 1.090407 |
| C16 | H30 | 1.090944 |
| C16 | H29 | 1.089872 |
| C16 | H31 | 1.090081 |
| C17 | C19 | 1.384391 |
| C17 | H32 | 1.081174 |
| C18 | H33 | 1.081052 |
| C18 | C19 | 1.385558 |
| C20 | H34 | 1.082170 |
Solvation input
| CPCM Dielectric | -0.02435162Eh |
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 | -2488.79929620 | Eh |
| Nuclear Repulsion | 2309.79569580 | Eh |
| Electronic Energy | -4798.59499200 | Eh |
| One Electron Energy | -8024.35688563 | Eh |
| Two Electron Energy | 3225.76189363 | Eh |
| Potential Energy | -4971.51971859 | Eh |
| Kinetic Energy | 2482.72042239 | Eh |
| Virial Ratio | 2.00244847 | |
| Dispersion correction | -0.020537671 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.57356 | -28.10089 | 1.47266 |
| y | 12.12460 | -12.26589 | -0.14129 |
| z | -15.38116 | 14.18590 | -1.19526 |
| μ [Debye] | 4.83433 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.7992962 | Eh |
| Final Single Point Energy | -2488.81983387 | |
| CPCM Dielectric | -0.02435162 | Eh |
| Nuclear Repulsion | 2309.7956958 | Eh |
| Dispersion correction | -0.020537671 | Eh |
Report data
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