GENERAL INFO

Title: /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_2IPA_Iso1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254934
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C6H16O2Ag
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
Ag1 O24 2.143435
C2 C6 1.515772
C2 H5 1.092421
C2 H4 1.090045
C2 H3 1.089771
C6 C8 1.515246
C6 O12 1.447209
C6 H7 1.092621
C8 H10 1.092531
C8 H11 1.089733
C8 H9 1.089396
O12 H13 0.959518
C14 C18 1.514158
C14 H17 1.091931
C14 H15 1.089498
C14 H16 1.088739
C18 C20 1.514557
C18 O24 1.455383
C18 H19 1.091088
C20 H21 1.092251
C20 H22 1.091862
C20 H23 1.089636
O24 H25 0.989164

Total SCF energy

Value Units
Total Energy -532.34855372 Eh
Nuclear Repulsion 591.85495383 Eh
Electronic Energy -1124.20350754 Eh
One Electron Energy -1951.61549073 Eh
Two Electron Energy 827.41198318 Eh
Potential Energy -975.11519885 Eh
Kinetic Energy 442.76664514 Eh
Virial Ratio 2.20232307
DLPNO-CCSD(T) CCSD Energy -534.58721684 Eh
DLPNO-CCSD(T) CCSD(T) Energy -534.65806589
T1 diagnostic 0.009365511

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 90.00495 -90.12980 -0.12485
y 121.71740 -122.33528 -0.61788
z -21.75209 21.97469 0.22259
μ [Debye] 1.69923

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -532.34855372 Eh
Final Single Point Energy -534.65806589
Nuclear Repulsion 591.85495383 Eh
DLPNO-CCSD(T) CCSD Energy -534.58721684 Eh
DLPNO-CCSD(T) CCSD(T) Energy -534.65806589

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