GENERAL INFO
| Title: | Chlorfenvinphos_CONF155_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386034 |
| 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 | 1.723022 |
| Cl2 | C19 | 1.727377 |
| Cl3 | C20 | 1.717694 |
| P4 | O6 | 1.580796 |
| P4 | O5 | 1.620193 |
| P4 | O7 | 1.584364 |
| P4 | O8 | 1.474887 |
| O5 | C10 | 1.372652 |
| O6 | C11 | 1.443740 |
| O7 | C12 | 1.443190 |
| C9 | C10 | 1.475034 |
| C9 | C14 | 1.391001 |
| C9 | C13 | 1.391880 |
| C10 | C20 | 1.326996 |
| C11 | C15 | 1.506681 |
| C11 | H21 | 1.090939 |
| C11 | H22 | 1.090391 |
| C12 | H23 | 1.088397 |
| C12 | C16 | 1.509245 |
| C12 | H24 | 1.091402 |
| C13 | C17 | 1.384230 |
| C14 | C18 | 1.383791 |
| C14 | H25 | 1.082135 |
| C15 | H28 | 1.090396 |
| C15 | H27 | 1.090685 |
| C15 | H26 | 1.090789 |
| C16 | H31 | 1.090692 |
| C16 | H30 | 1.090085 |
| C16 | H29 | 1.090815 |
| C17 | H32 | 1.081233 |
| C17 | C19 | 1.385365 |
| C18 | C19 | 1.385742 |
| C18 | H33 | 1.081130 |
| C20 | H34 | 1.082296 |
Solvation input
| CPCM Dielectric | -0.02440683Eh |
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 | -2488.79966784 | Eh |
| Nuclear Repulsion | 2292.08686936 | Eh |
| Electronic Energy | -4780.88653720 | Eh |
| One Electron Energy | -7988.75902992 | Eh |
| Two Electron Energy | 3207.87249272 | Eh |
| Potential Energy | -4971.52664170 | Eh |
| Kinetic Energy | 2482.72697386 | Eh |
| Virial Ratio | 2.00244598 | |
| Dispersion correction | -0.020027789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.77372 | -33.42934 | 1.34438 |
| y | 10.11206 | -10.41971 | -0.30764 |
| z | -17.36946 | 16.15901 | -1.21045 |
| μ [Debye] | 4.66417 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.79966784 | Eh |
| Final Single Point Energy | -2488.81969563 | |
| CPCM Dielectric | -0.02440683 | Eh |
| Nuclear Repulsion | 2292.08686936 | Eh |
| Dispersion correction | -0.020027789 | Eh |
Report data
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