GENERAL INFO
| Title: | Si_12_P_1_12_F_1_P_1_12_F_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488291 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4FN2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Si2 | 1.639519 |
| N1 | H5 | 1.011899 |
| N1 | H6 | 1.010777 |
| Si2 | N4 | 1.639055 |
| Si2 | F3 | 1.563019 |
| N4 | H8 | 1.012062 |
| N4 | H7 | 1.010553 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -500.30570987 | Eh |
| Nuclear Repulsion | 177.69422117 | Eh |
| Electronic Energy | -677.99993104 | Eh |
| One Electron Energy | -1035.10113583 | Eh |
| Two Electron Energy | 357.10120479 | Eh |
| Potential Energy | -998.48183801 | Eh |
| Kinetic Energy | 498.17612815 | Eh |
| Virial Ratio | 2.00427476 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.21497 | -0.16029 | 0.05468 |
| y | -5.33006 | 3.89533 | -1.43473 |
| z | 0.43272 | -0.31074 | 0.12199 |
| μ [Debye] | 3.66258 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -500.30570987 | Eh |
| Dispersion correction | -0.00265192 | Eh |
| Final Single Point Energy | -500.29926439 | Eh |
| Nuclear Repulsion | 177.69422117 | Eh |
Report data
This HTML file
