GENERAL INFO
| Title: | hydride_ex34_sp |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292067 |
| 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 |
|---|
Solvation input
| CPCM Dielectric | -0.13256678Eh |
Parameters: |
|
| Epsilon | 9.0800 |
| Refrac | 1.4240 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| H | 1.3200 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -0.60526668 | Eh |
| Nuclear Repulsion | 0.00000000 | Eh |
| Electronic Energy | -0.60526668 | Eh |
| One Electron Energy | -0.94570038 | Eh |
| Two Electron Energy | 0.34043370 | Eh |
| Potential Energy | -1.20803093 | Eh |
| Kinetic Energy | 0.60276425 | Eh |
| Virial Ratio | 2.00415159 | |
| DLPNO-CCSD(T) CCSD Energy | -0.64150109 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -0.64150109 | |
| T1 diagnostic | 0.004643499 |
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 | -0.60526668 | Eh |
| CPCM Dielectric | -0.13256678 | Eh |
| Nuclear Repulsion | 0 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -0.64150109 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -0.64150109 |
Report data
This HTML file
