GENERAL INFO

Title: /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254930
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: Ag
Calculation type: Single point
Method: DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance

Total SCF energy

Value Units
Total Energy -145.88328739 Eh
Nuclear Repulsion 0.00000000 Eh
Electronic Energy -145.88328739 Eh
One Electron Energy -255.89643723 Eh
Two Electron Energy 110.01314984 Eh
Potential Energy -202.58909043 Eh
Kinetic Energy 56.70580303 Eh
Virial Ratio 3.57263419
DLPNO-CCSD(T) CCSD Energy -146.47068564 Eh
DLPNO-CCSD(T) CCSD(T) Energy -146.48239802
T1 diagnostic 0.005415685

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 -145.88328739 Eh
Final Single Point Energy -146.48239802
Nuclear Repulsion 0 Eh
DLPNO-CCSD(T) CCSD Energy -146.47068564 Eh
DLPNO-CCSD(T) CCSD(T) Energy -146.48239802

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