GENERAL INFO
| Title: | hydride_gas_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292124 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Mulks, Florian |
| Formula: | H |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -0.48763959 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -0.48763959 | Eh |
| One Electron Energy | -0.88386039 | Eh |
| Two Electron Energy | 0.39622080 | Eh |
| Potential Energy | -0.97520195 | Eh |
| Kinetic Energy | 0.48756236 | Eh |
| Virial Ratio | 2.00015841 | |
| DLPNO-CCSD(T) CCSD Energy | -0.52651558 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -0.52651558 | |
| T1 diagnostic | 0.021217896 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.00000 | -0.00000 | -0.00000 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 0.00000 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -0.48763959 | Eh |
| Final Single Point Energy | -0.52651558 | |
| Nuclear Repulsion | 0 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -0.52651558 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -0.52651558 |
Report data
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