GENERAL INFO
| Title: | Chlorfenvinphos_CONF450_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385973 |
| 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 | 1.724695 |
| Cl2 | C19 | 1.726835 |
| Cl3 | C20 | 1.714832 |
| P4 | O7 | 1.586915 |
| P4 | O8 | 1.473249 |
| P4 | O6 | 1.577025 |
| P4 | O5 | 1.620295 |
| O5 | C10 | 1.379859 |
| O6 | C11 | 1.444348 |
| O7 | C12 | 1.442632 |
| C9 | C10 | 1.473370 |
| C9 | C14 | 1.393692 |
| C9 | C13 | 1.392169 |
| C10 | C20 | 1.327050 |
| C11 | C15 | 1.507362 |
| C11 | H22 | 1.089746 |
| C11 | H21 | 1.091966 |
| C12 | C16 | 1.508875 |
| C12 | H23 | 1.088370 |
| C12 | H24 | 1.091102 |
| C13 | C17 | 1.387357 |
| C14 | H25 | 1.082528 |
| C14 | C18 | 1.381675 |
| C15 | H27 | 1.090690 |
| C15 | H28 | 1.090504 |
| C15 | H26 | 1.089837 |
| C16 | H30 | 1.090631 |
| C16 | H29 | 1.090787 |
| C16 | H31 | 1.090436 |
| C17 | H32 | 1.081316 |
| C17 | C19 | 1.384049 |
| C18 | C19 | 1.385916 |
| C18 | H33 | 1.081018 |
| C20 | H34 | 1.082073 |
Solvation input
| CPCM Dielectric | -0.02475873Eh |
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 | -2488.79984113 | Eh |
| Nuclear Repulsion | 2288.71826972 | Eh |
| Electronic Energy | -4777.51811084 | Eh |
| One Electron Energy | -7981.07450154 | Eh |
| Two Electron Energy | 3203.55639069 | Eh |
| Potential Energy | -4971.51283899 | Eh |
| Kinetic Energy | 2482.71299787 | Eh |
| Virial Ratio | 2.00245169 | |
| Dispersion correction | -0.019654845 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.79861 | -27.35219 | -0.55357 |
| y | 11.81765 | -10.07320 | 1.74445 |
| z | -16.50299 | 15.37427 | -1.12872 |
| μ [Debye] | 5.46550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79984113 | Eh |
| Final Single Point Energy | -2488.81949597 | |
| CPCM Dielectric | -0.02475873 | Eh |
| Nuclear Repulsion | 2288.71826972 | Eh |
| Dispersion correction | -0.019654845 | Eh |
Report data
This HTML file
