GENERAL INFO
| Title: | Chlorfenvinphos_CONF408_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385980 |
| 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 | 1.725466 |
| Cl2 | C19 | 1.727564 |
| Cl3 | C20 | 1.715528 |
| P4 | O6 | 1.582330 |
| P4 | O5 | 1.621150 |
| P4 | O8 | 1.475215 |
| P4 | O7 | 1.582073 |
| O5 | C10 | 1.379625 |
| O6 | C11 | 1.447107 |
| O7 | C12 | 1.443809 |
| C9 | C10 | 1.475332 |
| C9 | C14 | 1.392246 |
| C9 | C13 | 1.391892 |
| C10 | C20 | 1.325150 |
| C11 | C15 | 1.507827 |
| C11 | H22 | 1.089044 |
| C11 | H21 | 1.092293 |
| C12 | C16 | 1.508947 |
| C12 | H24 | 1.090981 |
| C12 | H23 | 1.088674 |
| C13 | C17 | 1.385876 |
| C14 | H25 | 1.082549 |
| C14 | C18 | 1.382989 |
| C15 | H26 | 1.089641 |
| C15 | H28 | 1.090405 |
| C15 | H27 | 1.090880 |
| C16 | H29 | 1.091044 |
| C16 | H30 | 1.090184 |
| C16 | H31 | 1.090679 |
| C17 | C19 | 1.384588 |
| C17 | H32 | 1.081186 |
| C18 | C19 | 1.386041 |
| C18 | H33 | 1.081113 |
| C20 | H34 | 1.082315 |
Solvation input
| CPCM Dielectric | -0.02503295Eh |
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 | -2488.80001099 | Eh |
| Nuclear Repulsion | 2298.74484470 | Eh |
| Electronic Energy | -4787.54485570 | Eh |
| One Electron Energy | -8002.11422926 | Eh |
| Two Electron Energy | 3214.56937357 | Eh |
| Potential Energy | -4971.52442971 | Eh |
| Kinetic Energy | 2482.72441872 | Eh |
| Virial Ratio | 2.00244715 | |
| Dispersion correction | -0.020006623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.51093 | -34.56808 | 0.94285 |
| y | 7.32173 | -7.65967 | -0.33794 |
| z | -14.28542 | 12.83370 | -1.45173 |
| μ [Debye] | 4.48299 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.80001099 | Eh |
| Final Single Point Energy | -2488.82001762 | |
| CPCM Dielectric | -0.02503295 | Eh |
| Nuclear Repulsion | 2298.7448447 | Eh |
| Dispersion correction | -0.020006623 | Eh |
Report data
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