GENERAL INFO
| Title: | Si_2_R_1_2_R_1_2_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488529 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C2 | 1.789118 |
| Si1 | H3 | 1.486544 |
| C2 | H4 | 1.108425 |
| C2 | H5 | 1.108348 |
| C2 | H6 | 1.108424 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -328.71324851 | Eh |
| Nuclear Repulsion | 49.93406493 | Eh |
| Electronic Energy | -378.64731343 | Eh |
| One Electron Energy | -539.94652402 | Eh |
| Two Electron Energy | 161.29921059 | Eh |
| Potential Energy | -657.05021782 | Eh |
| Kinetic Energy | 328.33696932 | Eh |
| Virial Ratio | 2.00114602 | |
| MP2 Energy | -328.84415539 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.47968 | 3.35487 | 0.87519 |
| y | 0.02032 | -0.02797 | -0.00765 |
| z | -0.02994 | 0.04057 | 0.01062 |
| μ [Debye] | 2.22480 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -328.71324851 | Eh |
| Dispersion correction | -0.00265482 | Eh |
| Final Single Point Energy | -328.84681021 | Eh |
| Nuclear Repulsion | 49.93406493 | Eh |
| MP2 Energy | -328.84415539 | Eh |
Report data
This HTML file
