GENERAL INFO
| Title: | Chlorfenvinphos_CONF509_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385966 |
| 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 | 1.723409 |
| Cl2 | C19 | 1.726579 |
| Cl3 | C20 | 1.717857 |
| P4 | O6 | 1.583555 |
| P4 | O7 | 1.582836 |
| P4 | O5 | 1.620048 |
| P4 | O8 | 1.474319 |
| O5 | C10 | 1.374605 |
| O6 | C11 | 1.447572 |
| O7 | C12 | 1.446195 |
| C9 | C13 | 1.393096 |
| C9 | C10 | 1.475015 |
| C9 | C14 | 1.391925 |
| C10 | C20 | 1.326930 |
| C11 | H22 | 1.089923 |
| C11 | C15 | 1.505958 |
| C11 | H21 | 1.091700 |
| C12 | H24 | 1.091293 |
| C12 | H23 | 1.091689 |
| C12 | C16 | 1.505741 |
| C13 | C17 | 1.385036 |
| C14 | H25 | 1.082101 |
| C14 | C18 | 1.383557 |
| C15 | H28 | 1.090830 |
| C15 | H27 | 1.090610 |
| C15 | H26 | 1.090538 |
| C16 | H31 | 1.090306 |
| C16 | H30 | 1.090412 |
| C16 | H29 | 1.090282 |
| C17 | C19 | 1.385042 |
| C17 | H32 | 1.081203 |
| C18 | H33 | 1.081043 |
| C18 | C19 | 1.385202 |
| C20 | H34 | 1.082095 |
Solvation input
| CPCM Dielectric | -0.02462515Eh |
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 | -2488.79959837 | Eh |
| Nuclear Repulsion | 2286.15685393 | Eh |
| Electronic Energy | -4774.95645230 | Eh |
| One Electron Energy | -7977.04400723 | Eh |
| Two Electron Energy | 3202.08755493 | Eh |
| Potential Energy | -4971.50616683 | Eh |
| Kinetic Energy | 2482.70656846 | Eh |
| Virial Ratio | 2.00245419 | |
| Dispersion correction | -0.019316863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.10656 | -30.46366 | 1.64290 |
| y | 9.52694 | -9.69927 | -0.17233 |
| z | -18.93332 | 17.69531 | -1.23801 |
| μ [Debye] | 5.24712 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79959837 | Eh |
| Final Single Point Energy | -2488.81891523 | |
| CPCM Dielectric | -0.02462515 | Eh |
| Nuclear Repulsion | 2286.15685393 | Eh |
| Dispersion correction | -0.019316863 | Eh |
Report data
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