GENERAL INFO
| Title: | Chlorfenvinphos_CONF263_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/386012 |
| 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 | 1.725694 |
| Cl2 | C19 | 1.727180 |
| Cl3 | C20 | 1.718406 |
| P4 | O6 | 1.581540 |
| P4 | O7 | 1.581263 |
| P4 | O8 | 1.471927 |
| P4 | O5 | 1.627975 |
| O5 | C10 | 1.373990 |
| O6 | C11 | 1.445902 |
| O7 | C12 | 1.446809 |
| C9 | C10 | 1.474218 |
| C9 | C14 | 1.390222 |
| C9 | C13 | 1.392005 |
| C10 | C20 | 1.327716 |
| C11 | C15 | 1.508448 |
| C11 | H22 | 1.091083 |
| C11 | H21 | 1.088558 |
| C12 | C16 | 1.505288 |
| C12 | H23 | 1.091392 |
| C12 | H24 | 1.091474 |
| C13 | C17 | 1.383634 |
| C14 | H25 | 1.082192 |
| C14 | C18 | 1.383913 |
| C15 | H26 | 1.090793 |
| C15 | H27 | 1.090636 |
| C15 | H28 | 1.090127 |
| C16 | H31 | 1.090318 |
| C16 | H29 | 1.090047 |
| C16 | H30 | 1.090378 |
| C17 | H32 | 1.081334 |
| C17 | C19 | 1.386122 |
| C18 | H33 | 1.081048 |
| C18 | C19 | 1.385245 |
| C20 | H34 | 1.082458 |
Solvation input
| CPCM Dielectric | -0.02767116Eh |
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 | -2488.80065321 | Eh |
| Nuclear Repulsion | 2296.80987367 | Eh |
| Electronic Energy | -4785.61052688 | Eh |
| One Electron Energy | -7998.10606743 | Eh |
| Two Electron Energy | 3212.49554056 | Eh |
| Potential Energy | -4971.50310528 | Eh |
| Kinetic Energy | 2482.70245207 | Eh |
| Virial Ratio | 2.00245628 | |
| Dispersion correction | -0.020142539 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.43109 | -29.49074 | 1.94035 |
| y | 1.55799 | -2.91498 | -1.35699 |
| z | -12.73313 | 12.12837 | -0.60476 |
| μ [Debye] | 6.21161 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2488.80065321 | Eh |
| Final Single Point Energy | -2488.82079575 | |
| CPCM Dielectric | -0.02767116 | Eh |
| Nuclear Repulsion | 2296.80987367 | Eh |
| Dispersion correction | -0.020142539 | Eh |
Report data
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