GENERAL INFO
| Title: | Chlorfenvinphos_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386027 |
| 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 | 1.723187 |
| Cl2 | C19 | 1.727028 |
| Cl3 | C20 | 1.716600 |
| P4 | O8 | 1.473234 |
| P4 | O6 | 1.587257 |
| P4 | O7 | 1.580811 |
| P4 | O5 | 1.618041 |
| O5 | C10 | 1.374268 |
| O6 | C11 | 1.447816 |
| O7 | C12 | 1.445528 |
| C9 | C10 | 1.474337 |
| C9 | C14 | 1.393356 |
| C9 | C13 | 1.392757 |
| C10 | C20 | 1.327361 |
| C11 | H21 | 1.088945 |
| C11 | H22 | 1.092424 |
| C11 | C15 | 1.507567 |
| C12 | H23 | 1.089689 |
| C12 | H24 | 1.091836 |
| C12 | C16 | 1.507371 |
| C13 | C17 | 1.385752 |
| C14 | C18 | 1.382221 |
| C14 | H25 | 1.082211 |
| C15 | H26 | 1.089717 |
| C15 | H27 | 1.089239 |
| C15 | H28 | 1.090960 |
| C16 | H29 | 1.090243 |
| C16 | H31 | 1.089665 |
| C16 | H30 | 1.090828 |
| C17 | H32 | 1.081214 |
| C17 | C19 | 1.384233 |
| C18 | C19 | 1.385895 |
| C18 | H33 | 1.081024 |
| C20 | H34 | 1.082323 |
Solvation input
| CPCM Dielectric | -0.02624490Eh |
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 | -2488.79842749 | Eh |
| Nuclear Repulsion | 2334.15606329 | Eh |
| Electronic Energy | -4822.95449078 | Eh |
| One Electron Energy | -8072.32503831 | Eh |
| Two Electron Energy | 3249.37054753 | Eh |
| Potential Energy | -4971.50666820 | Eh |
| Kinetic Energy | 2482.70824071 | Eh |
| Virial Ratio | 2.00245304 | |
| Dispersion correction | -0.021843432 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.96047 | -25.23439 | 1.72609 |
| y | 6.39977 | -6.62764 | -0.22787 |
| z | -11.55661 | 12.39359 | 0.83698 |
| μ [Debye] | 4.91024 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79842749 | Eh |
| Final Single Point Energy | -2488.82027092 | |
| CPCM Dielectric | -0.0262449 | Eh |
| Nuclear Repulsion | 2334.15606329 | Eh |
| Dispersion correction | -0.021843432 | Eh |
Report data
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