GENERAL INFO
| Title: | Se_7_R_1_7_R_1_7_sp_orca |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/488241 |
| Program: | Orca 5.0.4 - RELEASE |
| Author: | Mulks, Florian: Barrera, Yoshio |
| Formula: | HFSe |
| Calculation type: | Single point |
| Method: | DFT ( DSD-BLYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 2 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Se1 | F2 | 1.623065 |
| Se1 | H3 | 1.522018 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2499.99972471 | Eh |
| Nuclear Repulsion | 113.62912261 | Eh |
| Electronic Energy | -2613.62884732 | Eh |
| One Electron Energy | -3678.17668804 | Eh |
| Two Electron Energy | 1064.54784072 | Eh |
| Potential Energy | -4998.12152170 | Eh |
| Kinetic Energy | 2498.12179699 | Eh |
| Virial Ratio | 2.00075174 | |
| MP2 Energy | -2500.38719426 | Eh |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 2 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.26431 | -1.58536 | -1.32106 |
| y | -2.18933 | 2.24600 | 0.05666 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 3.36094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2499.99972471 | Eh |
| Dispersion correction | -0.00087645 | Eh |
| Final Single Point Energy | -2500.38807072 | Eh |
| Nuclear Repulsion | 113.62912261 | Eh |
| MP2 Energy | -2500.38719426 | Eh |
Report data
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