GENERAL INFO
| Title: | Chlorfenvinphos_CONF283_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386003 |
| 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 | 1.725928 |
| Cl2 | C19 | 1.727268 |
| Cl3 | C20 | 1.716607 |
| P4 | O8 | 1.476565 |
| P4 | O7 | 1.584373 |
| P4 | O6 | 1.582663 |
| P4 | O5 | 1.620585 |
| O5 | C10 | 1.379892 |
| O6 | C11 | 1.446372 |
| O7 | C12 | 1.446194 |
| C9 | C13 | 1.392767 |
| C9 | C10 | 1.476941 |
| C9 | C14 | 1.392574 |
| C10 | C20 | 1.326328 |
| C11 | H21 | 1.088428 |
| C11 | H22 | 1.091371 |
| C11 | C15 | 1.508825 |
| C12 | H23 | 1.088472 |
| C12 | C16 | 1.508347 |
| C12 | H24 | 1.091126 |
| C13 | C17 | 1.385931 |
| C14 | H25 | 1.081673 |
| C14 | C18 | 1.383582 |
| C15 | H28 | 1.090050 |
| C15 | H26 | 1.090875 |
| C15 | H27 | 1.090464 |
| C16 | H29 | 1.090691 |
| C16 | H31 | 1.090714 |
| C16 | H30 | 1.090074 |
| C17 | H32 | 1.081169 |
| C17 | C19 | 1.384147 |
| C18 | H33 | 1.081260 |
| C18 | C19 | 1.385653 |
| C20 | H34 | 1.081573 |
Solvation input
| CPCM Dielectric | -0.02169876Eh |
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 | -2488.79984387 | Eh |
| Nuclear Repulsion | 2251.53907194 | Eh |
| Electronic Energy | -4740.33891580 | Eh |
| One Electron Energy | -7907.25781732 | Eh |
| Two Electron Energy | 3166.91890151 | Eh |
| Potential Energy | -4971.49898612 | Eh |
| Kinetic Energy | 2482.69914225 | Eh |
| Virial Ratio | 2.00245729 | |
| Dispersion correction | -0.019150538 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.57337 | -33.06608 | 1.50729 |
| y | 12.74016 | -12.13393 | 0.60623 |
| z | -16.33372 | 15.86333 | -0.47039 |
| μ [Debye] | 4.29909 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79984387 | Eh |
| Final Single Point Energy | -2488.81899441 | |
| CPCM Dielectric | -0.02169876 | Eh |
| Nuclear Repulsion | 2251.53907194 | Eh |
| Dispersion correction | -0.019150538 | Eh |
Report data
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