GENERAL INFO
| Title: | Chlorfenvinphos_CONF599_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385950 |
| 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 | 1.725350 |
| Cl2 | C19 | 1.726865 |
| Cl3 | C20 | 1.717006 |
| P4 | O8 | 1.473482 |
| P4 | O7 | 1.576614 |
| P4 | O6 | 1.587319 |
| P4 | O5 | 1.622961 |
| O5 | C10 | 1.375766 |
| O6 | C11 | 1.445678 |
| O7 | C12 | 1.445092 |
| C9 | C10 | 1.474397 |
| C9 | C13 | 1.393333 |
| C9 | C14 | 1.393270 |
| C10 | C20 | 1.328139 |
| C11 | C15 | 1.506657 |
| C11 | H22 | 1.090850 |
| C11 | H21 | 1.088701 |
| C12 | H23 | 1.091728 |
| C12 | C16 | 1.506110 |
| C12 | H24 | 1.091006 |
| C13 | C17 | 1.386437 |
| C14 | C18 | 1.382546 |
| C14 | H25 | 1.081611 |
| C15 | H28 | 1.090041 |
| C15 | H27 | 1.090993 |
| C15 | H26 | 1.090422 |
| C16 | H29 | 1.090225 |
| C16 | H30 | 1.090119 |
| C16 | H31 | 1.090310 |
| C17 | H32 | 1.081285 |
| C17 | C19 | 1.384019 |
| C18 | H33 | 1.081085 |
| C18 | C19 | 1.385671 |
| C20 | H34 | 1.081344 |
Solvation input
| CPCM Dielectric | -0.02460582Eh |
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 | -2488.80068687 | Eh |
| Nuclear Repulsion | 2255.56090015 | Eh |
| Electronic Energy | -4744.36158702 | Eh |
| One Electron Energy | -7914.40253318 | Eh |
| Two Electron Energy | 3170.04094617 | Eh |
| Potential Energy | -4971.49964198 | Eh |
| Kinetic Energy | 2482.69895511 | Eh |
| Virial Ratio | 2.00245770 | |
| Dispersion correction | -0.019323618 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.32227 | -27.79464 | -0.47237 |
| y | -9.35437 | 8.08690 | -1.26747 |
| z | -22.57622 | 20.39619 | -2.18003 |
| μ [Debye] | 6.52116 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.80068687 | Eh |
| Final Single Point Energy | -2488.82001048 | |
| CPCM Dielectric | -0.02460582 | Eh |
| Nuclear Repulsion | 2255.56090015 | Eh |
| Dispersion correction | -0.019323618 | Eh |
Report data
This HTML file
