GENERAL INFO
| Title: | Si_12_P_1_12_F_P_1_12_F_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488294 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4F2N2Si |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | H7 | 1.004494 |
| N1 | H6 | 1.004971 |
| N1 | Si2 | 1.695790 |
| Si2 | F3 | 1.609878 |
| Si2 | N5 | 1.696290 |
| Si2 | F4 | 1.609894 |
| N5 | H8 | 1.004733 |
| N5 | H9 | 1.004992 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -600.33232548 | Eh |
| Nuclear Repulsion | 263.93856994 | Eh |
| Electronic Energy | -864.27089542 | Eh |
| One Electron Energy | -1357.66098496 | Eh |
| Two Electron Energy | 493.39008954 | Eh |
| Potential Energy | -1197.87754489 | Eh |
| Kinetic Energy | 597.54521941 | Eh |
| Virial Ratio | 2.00466426 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.50552 | -2.09497 | 0.41055 |
| y | -5.97192 | 5.00052 | -0.97140 |
| z | -0.61966 | 0.51389 | -0.10577 |
| μ [Debye] | 2.69401 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -600.33232548 | Eh |
| Dispersion correction | -0.00307397 | Eh |
| Final Single Point Energy | -600.32048016 | Eh |
| Nuclear Repulsion | 263.93856994 | Eh |
Report data
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