GENERAL INFO
| Title: | Si_1_R_1_1_R_1_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488397 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | H3 | 1.495000 |
| Si1 | H2 | 1.495002 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -289.43419254 | Eh |
| Nuclear Repulsion | 10.08798440 | Eh |
| Electronic Energy | -299.52217694 | Eh |
| One Electron Energy | -411.19513855 | Eh |
| Two Electron Energy | 111.67296161 | Eh |
| Potential Energy | -578.62301001 | Eh |
| Kinetic Energy | 289.18881747 | Eh |
| Virial Ratio | 2.00084849 | |
| MP2 Energy | -289.47121064 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.00000 | 0.00000 | -0.00000 |
| y | 0.00158 | -0.00180 | -0.00022 |
| z | -0.00000 | 0.00000 | 0.00000 |
| μ [Debye] | 0.00056 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -289.43419254 | Eh |
| Dispersion correction | -0.0007289 | Eh |
| Final Single Point Energy | -289.47193954 | Eh |
| Nuclear Repulsion | 10.0879844 | Eh |
| MP2 Energy | -289.47121064 | Eh |
Report data
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