GENERAL INFO
| Title: | Chlorfenvinphos_CONF68_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385946 |
| 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 | 1.721980 |
| Cl2 | C19 | 1.727071 |
| Cl3 | C20 | 1.715801 |
| P4 | O8 | 1.474692 |
| P4 | O6 | 1.585215 |
| P4 | O7 | 1.583859 |
| P4 | O5 | 1.622757 |
| O5 | C10 | 1.377202 |
| O6 | C11 | 1.445596 |
| O7 | C12 | 1.447187 |
| C9 | C13 | 1.393643 |
| C9 | C14 | 1.393925 |
| C9 | C10 | 1.473948 |
| C10 | C20 | 1.326761 |
| C11 | H21 | 1.088477 |
| C11 | H22 | 1.091284 |
| C11 | C15 | 1.509336 |
| C12 | H24 | 1.088589 |
| C12 | H23 | 1.091779 |
| C12 | C16 | 1.506900 |
| C13 | C17 | 1.386709 |
| C14 | C18 | 1.381827 |
| C14 | H25 | 1.082254 |
| C15 | H27 | 1.090855 |
| C15 | H26 | 1.090893 |
| C15 | H28 | 1.090019 |
| C16 | H30 | 1.089475 |
| C16 | H31 | 1.090770 |
| C16 | H29 | 1.089367 |
| C17 | H32 | 1.081250 |
| C17 | C19 | 1.384045 |
| C18 | C19 | 1.385800 |
| C18 | H33 | 1.080980 |
| C20 | H34 | 1.082350 |
Solvation input
| CPCM Dielectric | -0.02433409Eh |
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 | -2488.79886112 | Eh |
| Nuclear Repulsion | 2328.83583660 | Eh |
| Electronic Energy | -4817.63469772 | Eh |
| One Electron Energy | -8062.39806113 | Eh |
| Two Electron Energy | 3244.76336341 | Eh |
| Potential Energy | -4971.52228924 | Eh |
| Kinetic Energy | 2482.72342813 | Eh |
| Virial Ratio | 2.00244708 | |
| Dispersion correction | -0.021545450 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.66721 | -25.32449 | 1.34272 |
| y | 6.66048 | -6.89872 | -0.23825 |
| z | -12.96335 | 11.79559 | -1.16775 |
| μ [Debye] | 4.56343 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79886112 | Eh |
| Final Single Point Energy | -2488.82040657 | |
| CPCM Dielectric | -0.02433409 | Eh |
| Nuclear Repulsion | 2328.8358366 | Eh |
| Dispersion correction | -0.021545450 | Eh |
Report data
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