GENERAL INFO
| Title: | Chlorfenvinphos_CONF177_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386030 |
| 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 | 1.725294 |
| Cl2 | C19 | 1.726850 |
| Cl3 | C20 | 1.717392 |
| P4 | O7 | 1.586598 |
| P4 | O6 | 1.578663 |
| P4 | O8 | 1.474224 |
| P4 | O5 | 1.617773 |
| O5 | C10 | 1.375663 |
| O6 | C11 | 1.442735 |
| O7 | C12 | 1.443618 |
| C9 | C10 | 1.474353 |
| C9 | C13 | 1.392448 |
| C9 | C14 | 1.391132 |
| C10 | C20 | 1.326420 |
| C11 | H21 | 1.088678 |
| C11 | H22 | 1.091183 |
| C11 | C15 | 1.509506 |
| C12 | H24 | 1.089072 |
| C12 | H23 | 1.092299 |
| C12 | C16 | 1.507780 |
| C13 | C17 | 1.384155 |
| C14 | C18 | 1.383720 |
| C14 | H25 | 1.081770 |
| C15 | H28 | 1.090369 |
| C15 | H27 | 1.089348 |
| C15 | H26 | 1.090905 |
| C16 | H31 | 1.090963 |
| C16 | H30 | 1.089518 |
| C16 | H29 | 1.090198 |
| C17 | C19 | 1.386143 |
| C17 | H32 | 1.081299 |
| C18 | H33 | 1.081001 |
| C18 | C19 | 1.385206 |
| C20 | H34 | 1.082302 |
Solvation input
| CPCM Dielectric | -0.02525660Eh |
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 | -2488.79890993 | Eh |
| Nuclear Repulsion | 2337.77000421 | Eh |
| Electronic Energy | -4826.56891413 | Eh |
| One Electron Energy | -8079.65113085 | Eh |
| Two Electron Energy | 3253.08221672 | Eh |
| Potential Energy | -4971.51139626 | Eh |
| Kinetic Energy | 2482.71248633 | Eh |
| Virial Ratio | 2.00245152 | |
| Dispersion correction | -0.022436864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.84503 | -22.53306 | 1.31196 |
| y | 13.75544 | -14.20600 | -0.45056 |
| z | -9.14777 | 8.05749 | -1.09027 |
| μ [Debye] | 4.48464 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79890993 | Eh |
| Final Single Point Energy | -2488.82134679 | |
| CPCM Dielectric | -0.0252566 | Eh |
| Nuclear Repulsion | 2337.77000421 | Eh |
| Dispersion correction | -0.022436864 | Eh |
Report data
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