GENERAL INFO
| Title: | /low-field_CCS Fenamiphos_sulfone_C1020 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495163 |
| 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 | O7 | 1.431417 |
| S1 | C10 | 1.793415 |
| S1 | C19 | 1.765823 |
| S1 | O6 | 1.431359 |
| P2 | O3 | 1.560708 |
| P2 | N8 | 1.595193 |
| P2 | O5 | 1.565438 |
| P2 | O4 | 1.527302 |
| O3 | C12 | 1.409140 |
| O4 | C20 | 1.474654 |
| O5 | H44 | 0.961830 |
| N8 | H23 | 1.007456 |
| N8 | C9 | 1.495293 |
| C9 | C14 | 1.520463 |
| C9 | H22 | 1.090287 |
| C9 | C13 | 1.520670 |
| C10 | C16 | 1.387690 |
| C10 | C11 | 1.401850 |
| C11 | C15 | 1.392426 |
| C11 | C18 | 1.502536 |
| C12 | C17 | 1.376221 |
| C12 | C15 | 1.380080 |
| C13 | H24 | 1.088967 |
| C13 | H25 | 1.091844 |
| C13 | H26 | 1.089160 |
| C14 | H28 | 1.089659 |
| C14 | H29 | 1.090004 |
| C14 | H27 | 1.089356 |
| C15 | H30 | 1.082413 |
| C16 | C17 | 1.384503 |
| C16 | H31 | 1.081648 |
| C17 | H32 | 1.080887 |
| C18 | H33 | 1.088073 |
| C18 | H35 | 1.089085 |
| C18 | H34 | 1.088228 |
| C19 | H36 | 1.086776 |
| C19 | H38 | 1.087115 |
| C19 | H37 | 1.089305 |
| C20 | H39 | 1.086075 |
| C20 | C21 | 1.504133 |
| C20 | H40 | 1.087624 |
| C21 | H41 | 1.088993 |
| C21 | H42 | 1.088843 |
| C21 | H43 | 1.090294 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1679.63238464323854 | Eh |
| Nuclear Repulsion | 2244.42358308880648 | Eh |
| Electronic Energy | -3924.05596853318139 | Eh |
| One Electron Energy | -6744.34155141942938 | Eh |
| Two Electron Energy | 2820.28558288624799 | Eh |
| Potential Energy | -3353.71154585282511 | Eh |
| Kinetic Energy | 1674.07916120958657 | Eh |
| Virial Ratio | 2.00331718090896 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.503601926 | -7.511645175 | 3.991956752 |
| y | -2.953430159 | 2.900734945 | -0.052695215 |
| z | 3.183686803 | -1.222522950 | 1.961163852 |
| μ [Debye] | 11.305904689 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1679.63238464 | Eh |
| Dispersion correction | -0.0252065 | Eh |
| Final Single Point Energy | -1679.66554844 | Eh |
| Nuclear Repulsion | 2244.42358309 | Eh |
| Zero point vibrational energy | 0.36490214 | Eh |
| Total enthalpy | -1679.27536515 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03837555 | Eh |
| Rotational entropy | 0.01653849 | Eh |
| Translational entropy | 0.02058921 | Eh |
| Final entropy | 0.07550325 | Eh |
| Final Gibbs free energy | -1679.3508684 | Eh |
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