GENERAL INFO
| Title: | Se_1_R_1_1_R_1_1_opt_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/487904 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | H2Se |
| Calculation type: | Geometry optimization |
| Method: | DFT ( PBEh-3c ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | H3 | 1.511947 |
| Se1 | H2 | 1.511937 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2400.54015206 | Eh |
| Nuclear Repulsion | 24.04245365 | Eh |
| Electronic Energy | -2424.58260571 | Eh |
| One Electron Energy | -3365.87493093 | Eh |
| Two Electron Energy | 941.29232522 | Eh |
| Potential Energy | -4799.58694791 | Eh |
| Kinetic Energy | 2399.04679585 | Eh |
| Virial Ratio | 2.00062248 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00649 | -0.00344 | 0.00304 |
| y | -2.17196 | 1.15232 | -1.01964 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 2.59174 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2400.54015206 | Eh |
| Dispersion correction | -0.00043562 | Eh |
| Final Single Point Energy | -2400.53336129 | Eh |
| Nuclear Repulsion | 24.04245365 | Eh |
Report data
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