GENERAL INFO
| Title: | Chlorfenvinphos_CONF111_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386045 |
| 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 | 1.725176 |
| Cl2 | C19 | 1.727037 |
| Cl3 | C20 | 1.718011 |
| P4 | O8 | 1.473296 |
| P4 | O6 | 1.587418 |
| P4 | O5 | 1.619020 |
| P4 | O7 | 1.578568 |
| O5 | C10 | 1.376011 |
| O6 | C11 | 1.445079 |
| O7 | C12 | 1.446104 |
| C9 | C10 | 1.474133 |
| C9 | C13 | 1.392193 |
| C9 | C14 | 1.390541 |
| C10 | C20 | 1.326183 |
| C11 | H22 | 1.092371 |
| C11 | H21 | 1.089328 |
| C11 | C15 | 1.507154 |
| C12 | C16 | 1.507273 |
| C12 | H23 | 1.089519 |
| C12 | H24 | 1.091535 |
| C13 | C17 | 1.384074 |
| C14 | H25 | 1.081937 |
| C14 | C18 | 1.384217 |
| C15 | H28 | 1.090625 |
| C15 | H27 | 1.090158 |
| C15 | H26 | 1.089462 |
| C16 | H30 | 1.090809 |
| C16 | H31 | 1.089631 |
| C16 | H29 | 1.090006 |
| C17 | C19 | 1.385900 |
| C17 | H32 | 1.081269 |
| C18 | H33 | 1.081096 |
| C18 | C19 | 1.385424 |
| C20 | H34 | 1.082369 |
Solvation input
| CPCM Dielectric | -0.02533840Eh |
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 | -2488.80086895 | Eh |
| Nuclear Repulsion | 2320.95196340 | Eh |
| Electronic Energy | -4809.75283235 | Eh |
| One Electron Energy | -8046.00952452 | Eh |
| Two Electron Energy | 3236.25669216 | Eh |
| Potential Energy | -4971.51737501 | Eh |
| Kinetic Energy | 2482.71650606 | Eh |
| Virial Ratio | 2.00245069 | |
| Dispersion correction | -0.021676372 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.46066 | -24.15000 | 1.31066 |
| y | 10.43942 | -9.51445 | 0.92497 |
| z | -9.76831 | 10.67851 | 0.91020 |
| μ [Debye] | 4.68813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.80086895 | Eh |
| Final Single Point Energy | -2488.82254532 | |
| CPCM Dielectric | -0.0253384 | Eh |
| Nuclear Repulsion | 2320.9519634 | Eh |
| Dispersion correction | -0.021676372 | Eh |
Report data
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