GENERAL INFO

Title: /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DLPNO-CCSDT Ag_2IPA_Iso2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254932
Program: Orca 5.0.3 - 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 O19 2.150189
Ag1 O12 2.146630
C2 C6 1.512745
C2 H4 1.091676
C2 H5 1.091489
C2 H3 1.089762
C6 C8 1.511723
C6 O12 1.467274
C6 H7 1.090683
C8 H10 1.093254
C8 H11 1.089306
C8 H9 1.088918
O12 H13 0.959768
C14 C15 1.512292
C14 C21 1.508910
C14 O19 1.464632
C14 H25 1.091902
C15 H16 1.091699
C15 H17 1.090887
C15 H18 1.089711
O19 H20 0.958640
C21 H22 1.095664
C21 H24 1.089915
C21 H23 1.089047

Total SCF energy

Value Units
Total Energy -532.36641901 Eh
Nuclear Repulsion 588.52633875 Eh
Electronic Energy -1120.89275776 Eh
One Electron Energy -1944.51349979 Eh
Two Electron Energy 823.62074203 Eh
Potential Energy -975.05823367 Eh
Kinetic Energy 442.69181465 Eh
Virial Ratio 2.20256666
DLPNO-CCSD(T) CCSD Energy -534.61257397 Eh
DLPNO-CCSD(T) CCSD(T) Energy -534.68392068
T1 diagnostic 0.009894272

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.91961 -6.94529 -0.02567
y -24.34737 24.19414 -0.15324
z -20.24542 20.52733 0.28191
μ [Debye] 0.81817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -532.36641901 Eh
Final Single Point Energy -534.68392069
Nuclear Repulsion 588.52633875 Eh
DLPNO-CCSD(T) CCSD Energy -534.61257397 Eh
DLPNO-CCSD(T) CCSD(T) Energy -534.68392068

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