GENERAL INFO
| Title: | Si_7_P_1_7_F_1_P_1_7_F_1_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488722 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HF2Si |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Si1 | F2 | 1.548117 |
| Si1 | H4 | 1.457268 |
| Si1 | F3 | 1.548112 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -489.00245835 | Eh |
| Nuclear Repulsion | 110.97767393 | Eh |
| Electronic Energy | -599.98013228 | Eh |
| One Electron Energy | -891.65801378 | Eh |
| Two Electron Energy | 291.67788151 | Eh |
| Potential Energy | -977.22198064 | Eh |
| Kinetic Energy | 488.21952229 | Eh |
| Virial Ratio | 2.00160366 | |
| MP2 Energy | -489.31867976 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.19333 | 0.07872 | -0.11461 |
| y | 2.41206 | -0.98723 | 1.42483 |
| z | -0.00831 | 0.00118 | -0.00714 |
| μ [Debye] | 3.63338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -489.00245835 | Eh |
| Dispersion correction | -0.00139979 | Eh |
| Final Single Point Energy | -489.32007955 | Eh |
| Nuclear Repulsion | 110.97767393 | Eh |
| MP2 Energy | -489.31867976 | Eh |
Report data
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