GENERAL INFO
| Title: | METHAMIDOPHOS_2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285584 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Ieritano, Christian: Haack, Alexander |
| Formula: | C2H9NO2PS |
| 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 | P2 | 2.016448 |
| S1 | C6 | 1.819974 |
| P2 | O3 | 1.843180 |
| P2 | N5 | 1.610654 |
| P2 | O4 | 1.450213 |
| O3 | C7 | 1.461875 |
| O3 | H16 | 0.967402 |
| N5 | H9 | 1.009124 |
| N5 | H8 | 1.007129 |
| C6 | H10 | 1.087364 |
| C6 | H12 | 1.086092 |
| C6 | H11 | 1.085742 |
| C7 | H13 | 1.086247 |
| C7 | H15 | 1.085820 |
| C7 | H14 | 1.085463 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1026.24601244 | Eh |
| Nuclear Repulsion | 529.30804242 | Eh |
| Electronic Energy | -1555.55405486 | Eh |
| One Electron Energy | -2451.92088841 | Eh |
| Two Electron Energy | 896.36683355 | Eh |
| Potential Energy | -2049.94202409 | Eh |
| Kinetic Energy | 1023.69601166 | Eh |
| Virial Ratio | 2.00249097 | |
| Dispersion correction | -0.005087869 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.86055 | -1.42849 | 1.43207 |
| y | 6.50375 | -5.20961 | 1.29414 |
| z | -0.23818 | -0.45837 | -0.69655 |
| μ [Debye] | 5.21582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1026.24601244 | Eh |
| Final Single Point Energy | -1026.25112173 | |
| Nuclear Repulsion | 529.30804242 | Eh |
| Zero point vibrational energy | 0.12721423 | Eh |
| Dispersion correction | -0.005087869 | Eh |
| Total enthalpy | -1026.11226177 | Eh |
| Final Gibbs free energy | -1026.1591885 | Eh |
Report data
This HTML file
