GENERAL INFO
| Title: | Chlorfenvinphos_CONF131_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386038 |
| 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 | 1.722775 |
| Cl2 | C19 | 1.727099 |
| Cl3 | C20 | 1.717728 |
| P4 | O5 | 1.620262 |
| P4 | O7 | 1.582990 |
| P4 | O6 | 1.582915 |
| P4 | O8 | 1.474255 |
| O5 | C10 | 1.372859 |
| O6 | C11 | 1.444132 |
| O7 | C12 | 1.447005 |
| C9 | C14 | 1.391894 |
| C9 | C10 | 1.477016 |
| C9 | C13 | 1.392423 |
| C10 | C20 | 1.326362 |
| C11 | H22 | 1.088632 |
| C11 | C15 | 1.509265 |
| C11 | H21 | 1.091376 |
| C12 | H23 | 1.089113 |
| C12 | C16 | 1.507511 |
| C12 | H24 | 1.092524 |
| C13 | C17 | 1.384681 |
| C14 | C18 | 1.384096 |
| C14 | H25 | 1.081937 |
| C15 | H26 | 1.090187 |
| C15 | H27 | 1.090932 |
| C15 | H28 | 1.090683 |
| C16 | H30 | 1.090425 |
| C16 | H31 | 1.090820 |
| C16 | H29 | 1.089908 |
| C17 | C19 | 1.385270 |
| C17 | H32 | 1.081240 |
| C18 | C19 | 1.385462 |
| C18 | H33 | 1.081070 |
| C20 | H34 | 1.082241 |
Solvation input
| CPCM Dielectric | -0.02418649Eh |
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 | -2488.79901040 | Eh |
| Nuclear Repulsion | 2305.33278973 | Eh |
| Electronic Energy | -4794.13180013 | Eh |
| One Electron Energy | -8015.30078885 | Eh |
| Two Electron Energy | 3221.16898872 | Eh |
| Potential Energy | -4971.51527198 | Eh |
| Kinetic Energy | 2482.71626158 | Eh |
| Virial Ratio | 2.00245004 | |
| Dispersion correction | -0.020302792 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.84161 | -33.20494 | 1.63668 |
| y | 15.44077 | -14.89784 | 0.54293 |
| z | -6.84745 | 7.42570 | 0.57825 |
| μ [Debye] | 4.62290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.7990104 | Eh |
| Final Single Point Energy | -2488.81931319 | |
| CPCM Dielectric | -0.02418649 | Eh |
| Nuclear Repulsion | 2305.33278973 | Eh |
| Dispersion correction | -0.020302792 | Eh |
Report data
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