GENERAL INFO
| Title: | Si_13_R_1_13_R_1_13_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488313 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | CH6N2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H5 | 1.027526 |
| N1 | Si2 | 1.610446 |
| N1 | H6 | 1.027583 |
| Si2 | N3 | 1.605664 |
| N3 | H7 | 1.028009 |
| N3 | C4 | 1.517324 |
| C4 | H9 | 1.087657 |
| C4 | H10 | 1.085810 |
| C4 | H8 | 1.087738 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -439.28495156 | Eh |
| Nuclear Repulsion | 160.02574663 | Eh |
| Electronic Energy | -599.31069819 | Eh |
| One Electron Energy | -903.71747622 | Eh |
| Two Electron Energy | 304.40677803 | Eh |
| Potential Energy | -877.81885986 | Eh |
| Kinetic Energy | 438.53390830 | Eh |
| Virial Ratio | 2.00171262 | |
| MP2 Energy | -439.63952242 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.19374 | 4.28619 | 1.09245 |
| y | 1.38906 | -1.61775 | -0.22869 |
| z | 0.35960 | -0.48609 | -0.12650 |
| μ [Debye] | 2.85514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -439.28495156 | Eh |
| Dispersion correction | -0.00526792 | Eh |
| Final Single Point Energy | -439.64479035 | Eh |
| Nuclear Repulsion | 160.02574663 | Eh |
| MP2 Energy | -439.63952242 | Eh |
Report data
This HTML file
