GENERAL INFO
| Title: | /CID_Fragmentation_DeltaG/Neutral_Fragments/CCSDT AgH |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/292008 |
| Program: | Orca 5.0.3 - RELEASE |
| Author: | Ieritano, Christian |
| Formula: | HAg |
| Calculation type: | Single point |
| Method: | DLPNO-CCSD(T) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Ag1 | H2 | 1.623595 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -146.65967898 | Eh |
| Nuclear Repulsion | 6.19265701 | Eh |
| Electronic Energy | -152.85233599 | Eh |
| One Electron Energy | -274.27175921 | Eh |
| Two Electron Energy | 121.41942322 | Eh |
| Potential Energy | -203.73431835 | Eh |
| Kinetic Energy | 57.07463937 | Eh |
| Virial Ratio | 3.56961201 | |
| DLPNO-CCSD(T) CCSD Energy | -147.32155985 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -147.33810109 | |
| T1 diagnostic | 0.022185516 |
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.50005 | 4.14870 | 1.64865 |
| y | 0.00000 | -0.00000 | -0.00000 |
| z | 0.00000 | -0.00000 | -0.00000 |
| μ [Debye] | 4.19055 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -146.65967898 | Eh |
| Final Single Point Energy | -147.33810109 | |
| Nuclear Repulsion | 6.19265701 | Eh |
| DLPNO-CCSD(T) CCSD Energy | -147.32155985 | Eh |
| DLPNO-CCSD(T) CCSD(T) Energy | -147.33810109 |
Report data
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