GENERAL INFO
| Title: | Chlorfenvinphos_CONF433_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385977 |
| 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 | 1.723271 |
| Cl2 | C19 | 1.726469 |
| Cl3 | C20 | 1.717920 |
| P4 | O6 | 1.584537 |
| P4 | O7 | 1.581624 |
| P4 | O5 | 1.621331 |
| P4 | O8 | 1.474541 |
| O5 | C10 | 1.375345 |
| O6 | C11 | 1.448565 |
| O7 | C12 | 1.445713 |
| C9 | C13 | 1.393294 |
| C9 | C10 | 1.474851 |
| C9 | C14 | 1.392485 |
| C10 | C20 | 1.326799 |
| C11 | H21 | 1.092474 |
| C11 | H22 | 1.089152 |
| C11 | C15 | 1.507320 |
| C12 | H24 | 1.091145 |
| C12 | H23 | 1.091584 |
| C12 | C16 | 1.505815 |
| C13 | C17 | 1.385386 |
| C14 | H25 | 1.082217 |
| C14 | C18 | 1.383510 |
| C15 | H26 | 1.091003 |
| C15 | H28 | 1.089899 |
| C15 | H27 | 1.090493 |
| C16 | H29 | 1.090410 |
| C16 | H31 | 1.090404 |
| C16 | H30 | 1.090358 |
| C17 | C19 | 1.384996 |
| C17 | H32 | 1.081256 |
| C18 | H33 | 1.081098 |
| C18 | C19 | 1.385500 |
| C20 | H34 | 1.082109 |
Solvation input
| CPCM Dielectric | -0.02455487Eh |
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 | -2488.79936467 | Eh |
| Nuclear Repulsion | 2294.70615161 | Eh |
| Electronic Energy | -4783.50551628 | Eh |
| One Electron Energy | -7994.17328176 | Eh |
| Two Electron Energy | 3210.66776547 | Eh |
| Potential Energy | -4971.50492865 | Eh |
| Kinetic Energy | 2482.70556398 | Eh |
| Virial Ratio | 2.00245450 | |
| Dispersion correction | -0.019568151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.50823 | -28.90208 | 1.60615 |
| y | 10.33309 | -10.52099 | -0.18791 |
| z | -17.55828 | 16.31784 | -1.24044 |
| μ [Debye] | 5.18035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79936467 | Eh |
| Final Single Point Energy | -2488.81893282 | |
| CPCM Dielectric | -0.02455487 | Eh |
| Nuclear Repulsion | 2294.70615161 | Eh |
| Dispersion correction | -0.019568151 | Eh |
Report data
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