GENERAL INFO
| Title: | METHAMIDOPHOS_4 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285582 |
| 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 | 2.248227 |
| S1 | C6 | 1.801827 |
| S1 | H16 | 1.342531 |
| P2 | N5 | 1.609546 |
| P2 | O3 | 1.551606 |
| P2 | O4 | 1.447027 |
| O3 | C7 | 1.456150 |
| N5 | H8 | 1.007890 |
| N5 | H9 | 1.006914 |
| C6 | H11 | 1.087831 |
| C6 | H10 | 1.087232 |
| C6 | H12 | 1.085445 |
| C7 | H14 | 1.087800 |
| C7 | H13 | 1.087115 |
| C7 | H15 | 1.084506 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1026.25829161 | Eh |
| Nuclear Repulsion | 530.13995057 | Eh |
| Electronic Energy | -1556.39824219 | Eh |
| One Electron Energy | -2453.27959184 | Eh |
| Two Electron Energy | 896.88134966 | Eh |
| Potential Energy | -2049.96545058 | Eh |
| Kinetic Energy | 1023.70715896 | Eh |
| Virial Ratio | 2.00249205 | |
| Dispersion correction | -0.005173152 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.37145 | -1.09435 | 1.27710 |
| y | 6.89747 | -5.96648 | 0.93099 |
| z | 3.65180 | -2.51645 | 1.13536 |
| μ [Debye] | 4.94623 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1026.25829161 | Eh |
| Final Single Point Energy | -1026.26354033 | |
| Nuclear Repulsion | 530.13995057 | Eh |
| Zero point vibrational energy | 0.12507884 | Eh |
| Dispersion correction | -0.005173152 | Eh |
| Total enthalpy | -1026.12679377 | Eh |
| Final Gibbs free energy | -1026.17390636 | Eh |
Report data
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