GENERAL INFO
| Title: | Si_2_R_1_2_R_1_2_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488528 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH4Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | C2 | 1.789118 |
| Si1 | H3 | 1.486543 |
| C2 | H4 | 1.108425 |
| C2 | H5 | 1.108348 |
| C2 | H6 | 1.108424 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -328.60722698 | Eh |
| Nuclear Repulsion | 49.93725674 | Eh |
| Electronic Energy | -378.54448372 | Eh |
| One Electron Energy | -539.70264807 | Eh |
| Two Electron Energy | 161.15816435 | Eh |
| Potential Energy | -656.45197983 | Eh |
| Kinetic Energy | 327.84475285 | Eh |
| Virial Ratio | 2.00232572 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.47968 | 3.36636 | 0.88668 |
| y | 0.02032 | -0.02823 | -0.00791 |
| z | -0.02994 | 0.04063 | 0.01069 |
| μ [Debye] | 2.25401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -328.60722698 | Eh |
| Dispersion correction | -0.00155676 | Eh |
| Final Single Point Energy | -328.6040302 | Eh |
| Nuclear Repulsion | 49.93725674 | Eh |
Report data
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