GENERAL INFO
| Title: | METHAMIDOPHOS_3 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/285583 |
| 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 | 2.231242 |
| S1 | C6 | 1.805346 |
| S1 | H16 | 1.343698 |
| P2 | N5 | 1.609628 |
| P2 | O3 | 1.553597 |
| P2 | O4 | 1.449428 |
| O3 | C7 | 1.460287 |
| N5 | H8 | 1.007252 |
| N5 | H9 | 1.006350 |
| C6 | H11 | 1.087449 |
| C6 | H10 | 1.087063 |
| C6 | H12 | 1.086520 |
| C7 | H15 | 1.087432 |
| C7 | H13 | 1.087176 |
| C7 | H14 | 1.083979 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1026.26098227 | Eh |
| Nuclear Repulsion | 529.44781523 | Eh |
| Electronic Energy | -1555.70879750 | Eh |
| One Electron Energy | -2452.15706293 | Eh |
| Two Electron Energy | 896.44826543 | Eh |
| Potential Energy | -2049.96924650 | Eh |
| Kinetic Energy | 1023.70826423 | Eh |
| Virial Ratio | 2.00249360 | |
| Dispersion correction | -0.004815387 | Eh |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.46638 | 1.01087 | 0.54449 |
| y | -3.78671 | 4.02372 | 0.23701 |
| z | -0.16876 | -0.87212 | -1.04088 |
| μ [Debye] | 3.04600 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1026.26098227 | Eh |
| Final Single Point Energy | -1026.26581284 | |
| Nuclear Repulsion | 529.44781523 | Eh |
| Zero point vibrational energy | 0.12535986 | Eh |
| Dispersion correction | -0.004815387 | Eh |
| Total enthalpy | -1026.12893944 | Eh |
| Final Gibbs free energy | -1026.17573934 | Eh |
Report data
This HTML file
