GENERAL INFO
| Title: | /low-field_CCS Fenamiphos_sulfone_C84 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495161 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Haack, Alexander: Ieritano, Christian |
| Formula: | C13H23NO5PS |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 Grid 0.1 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C19 | 1.765826 |
| S1 | C10 | 1.792767 |
| S1 | O6 | 1.431292 |
| S1 | O7 | 1.431792 |
| P2 | O3 | 1.568943 |
| P2 | O4 | 1.533456 |
| P2 | O5 | 1.556929 |
| P2 | N8 | 1.589873 |
| O3 | C12 | 1.408565 |
| O4 | C20 | 1.467221 |
| O5 | H44 | 0.961905 |
| N8 | H23 | 1.008695 |
| N8 | C9 | 1.490120 |
| C9 | C14 | 1.519198 |
| C9 | C13 | 1.519503 |
| C9 | H22 | 1.090965 |
| C10 | C16 | 1.386708 |
| C10 | C11 | 1.402606 |
| C11 | C15 | 1.391711 |
| C11 | C18 | 1.502371 |
| C12 | C15 | 1.378895 |
| C12 | C17 | 1.376717 |
| C13 | H25 | 1.089336 |
| C13 | H26 | 1.089349 |
| C13 | H24 | 1.091987 |
| C14 | H27 | 1.092013 |
| C14 | H28 | 1.089540 |
| C14 | H29 | 1.089133 |
| C15 | H30 | 1.082306 |
| C16 | H31 | 1.081563 |
| C16 | C17 | 1.384947 |
| C17 | H32 | 1.081621 |
| C18 | H35 | 1.087938 |
| C18 | H34 | 1.089029 |
| C18 | H33 | 1.088305 |
| C19 | H36 | 1.086738 |
| C19 | H38 | 1.087110 |
| C19 | H37 | 1.089298 |
| C20 | H40 | 1.086029 |
| C20 | C21 | 1.505911 |
| C20 | H39 | 1.088400 |
| C21 | H41 | 1.089571 |
| C21 | H43 | 1.089920 |
| C21 | H42 | 1.091968 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1679.63541982443144 | Eh |
| Nuclear Repulsion | 2246.89439298565958 | Eh |
| Electronic Energy | -3926.52981344862474 | Eh |
| One Electron Energy | -6749.06207769511093 | Eh |
| Two Electron Energy | 2822.53226424648619 | Eh |
| Potential Energy | -3353.72053301694905 | Eh |
| Kinetic Energy | 1674.08511319251738 | Eh |
| Virial Ratio | 2.00331542678934 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.869843520 | -4.418707727 | 3.451135794 |
| y | -0.254827774 | 2.778232761 | 2.523404987 |
| z | -12.361262264 | 12.416961356 | 0.055699092 |
| μ [Debye] | 10.867788225 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1679.63541982 | Eh |
| Dispersion correction | -0.02531448 | Eh |
| Final Single Point Energy | -1679.67003221 | Eh |
| Nuclear Repulsion | 2246.89439299 | Eh |
| Zero point vibrational energy | 0.36459123 | Eh |
| Total enthalpy | -1679.28007925 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.0385697 | Eh |
| Rotational entropy | 0.01653944 | Eh |
| Translational entropy | 0.02058921 | Eh |
| Final entropy | 0.07569835 | Eh |
| Final Gibbs free energy | -1679.3557776 | Eh |
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