GENERAL INFO
| Title: | Chlorfenvinphos_CONF380_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/385988 |
| 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 | 1.727132 |
| Cl2 | C19 | 1.726840 |
| Cl3 | C20 | 1.717797 |
| P4 | O6 | 1.576904 |
| P4 | O7 | 1.580796 |
| P4 | O5 | 1.630317 |
| P4 | O8 | 1.473598 |
| O5 | C10 | 1.376500 |
| O6 | C11 | 1.445506 |
| O7 | C12 | 1.447544 |
| C9 | C10 | 1.473979 |
| C9 | C14 | 1.391530 |
| C9 | C13 | 1.392022 |
| C10 | C20 | 1.326126 |
| C11 | H21 | 1.091271 |
| C11 | C15 | 1.505374 |
| C11 | H22 | 1.090841 |
| C12 | H24 | 1.092399 |
| C12 | C16 | 1.507168 |
| C12 | H23 | 1.088933 |
| C13 | C17 | 1.384203 |
| C14 | H25 | 1.081731 |
| C14 | C18 | 1.383330 |
| C15 | H28 | 1.090191 |
| C15 | H27 | 1.090231 |
| C15 | H26 | 1.090151 |
| C16 | H31 | 1.089764 |
| C16 | H29 | 1.090169 |
| C16 | H30 | 1.089527 |
| C17 | H32 | 1.081146 |
| C17 | C19 | 1.385573 |
| C18 | C19 | 1.385432 |
| C18 | H33 | 1.081068 |
| C20 | H34 | 1.082527 |
Solvation input
| CPCM Dielectric | -0.02514331Eh |
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 | -2488.80222156 | Eh |
| Nuclear Repulsion | 2299.22648073 | Eh |
| Electronic Energy | -4788.02870230 | Eh |
| One Electron Energy | -8002.62660469 | Eh |
| Two Electron Energy | 3214.59790240 | Eh |
| Potential Energy | -4971.52154869 | Eh |
| Kinetic Energy | 2482.71932713 | Eh |
| Virial Ratio | 2.00245009 | |
| Dispersion correction | -0.020614738 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.38505 | -26.64905 | 1.73599 |
| y | 8.69078 | -8.64772 | 0.04307 |
| z | -13.85817 | 14.46569 | 0.60752 |
| μ [Debye] | 4.67623 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.80222156 | Eh |
| Final Single Point Energy | -2488.8228363 | |
| CPCM Dielectric | -0.02514331 | Eh |
| Nuclear Repulsion | 2299.22648073 | Eh |
| Dispersion correction | -0.020614738 | Eh |
Report data
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