GENERAL INFO
| Title: | /low-field_CCS Fenamiphos_sulfone_C1 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/495160 |
| 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 | C10 | 1.792990 |
| S1 | O6 | 1.431850 |
| S1 | O7 | 1.430958 |
| S1 | C19 | 1.766304 |
| P2 | O4 | 1.534672 |
| P2 | O5 | 1.560279 |
| P2 | N8 | 1.591426 |
| P2 | O3 | 1.558252 |
| O3 | C12 | 1.411012 |
| O4 | C20 | 1.471007 |
| O5 | H44 | 0.960976 |
| N8 | C9 | 1.486073 |
| N8 | H23 | 1.009807 |
| C9 | H22 | 1.092363 |
| C9 | C13 | 1.520042 |
| C9 | C14 | 1.519411 |
| C10 | C11 | 1.402046 |
| C10 | C16 | 1.386737 |
| C11 | C18 | 1.502327 |
| C11 | C15 | 1.392513 |
| C12 | C17 | 1.377590 |
| C12 | C15 | 1.379316 |
| C13 | H25 | 1.091819 |
| C13 | H26 | 1.089539 |
| C13 | H24 | 1.089403 |
| C14 | H27 | 1.089507 |
| C14 | H29 | 1.092046 |
| C14 | H28 | 1.089096 |
| C15 | H30 | 1.082342 |
| C16 | H31 | 1.081579 |
| C16 | C17 | 1.384578 |
| C17 | H32 | 1.081203 |
| C18 | H33 | 1.087864 |
| C18 | H35 | 1.088265 |
| C18 | H34 | 1.089107 |
| C19 | H36 | 1.086763 |
| C19 | H37 | 1.087086 |
| C19 | H38 | 1.089275 |
| C20 | H40 | 1.086124 |
| C20 | C21 | 1.505930 |
| C20 | H39 | 1.088152 |
| C21 | H41 | 1.089978 |
| C21 | H42 | 1.089375 |
| C21 | H43 | 1.090219 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1679.64010425603692 | Eh |
| Nuclear Repulsion | 2191.61823633359381 | Eh |
| Electronic Energy | -3871.25833863160960 | Eh |
| One Electron Energy | -6638.79867775844650 | Eh |
| Two Electron Energy | 2767.54033912683690 | Eh |
| Potential Energy | -3353.73204133315357 | Eh |
| Kinetic Energy | 1674.09193707711688 | Eh |
| Virial Ratio | 2.00331413529690 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.220133162 | -9.217866958 | 4.002266204 |
| y | -2.113539581 | 3.895416548 | 1.781876967 |
| z | 0.625788376 | 0.436636500 | 1.062424876 |
| μ [Debye] | 11.458398013 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1679.64010426 | Eh |
| Dispersion correction | -0.02283662 | Eh |
| Final Single Point Energy | -1679.67089011 | Eh |
| Nuclear Repulsion | 2191.61823633 | Eh |
| Zero point vibrational energy | 0.36446767 | Eh |
| Total enthalpy | -1679.28087178 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.03948722 | Eh |
| Rotational entropy | 0.01666368 | Eh |
| Translational entropy | 0.02058921 | Eh |
| Final entropy | 0.07674011 | Eh |
| Final Gibbs free energy | -1679.35761189 | Eh |
Report data
This HTML file
