GENERAL INFO
| Title: | Si_12_P_1_12_O_P_1_12_O_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488297 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H4N2OSi |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| N1 | Si2 | 1.689419 |
| N1 | H5 | 1.004993 |
| N1 | H6 | 1.004202 |
| Si2 | O4 | 1.518891 |
| Si2 | N3 | 1.689296 |
| N3 | H8 | 1.004739 |
| N3 | H7 | 1.004311 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -475.94816015 | Eh |
| Nuclear Repulsion | 168.46650902 | Eh |
| Electronic Energy | -644.41466917 | Eh |
| One Electron Energy | -991.79203430 | Eh |
| Two Electron Energy | 347.37736513 | Eh |
| Potential Energy | -949.96667560 | Eh |
| Kinetic Energy | 474.01851545 | Eh |
| Virial Ratio | 2.00407082 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.31263 | -0.15395 | 0.15868 |
| y | -4.32508 | 2.17298 | -2.15210 |
| z | 0.81245 | -0.41218 | 0.40028 |
| μ [Debye] | 5.57862 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -475.94816015 | Eh |
| Dispersion correction | -0.0028514 | Eh |
| Final Single Point Energy | -475.94285516 | Eh |
| Nuclear Repulsion | 168.46650902 | Eh |
Report data
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