GENERAL INFO

Title: /CID_Fragmentation_DeltaG/Charged_Fragments/CCSDT CBG_Ag_299frag
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/291978
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian
Formula: C12H16O2Ag
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
C1 C2 1.490553
C1 C3 1.405841
C1 O9 1.259493
C2 C7 1.467723
C2 C28 1.333574
C3 C8 1.372677
C3 H4 1.081430
C5 C8 1.429901
C5 C7 1.350220
C5 H6 1.082799
C7 O10 1.333304
C8 C12 1.499644
O9 Ag31 2.105944
O10 H11 0.960210
C12 C15 1.538024
C12 H14 1.091541
C12 H13 1.091035
C15 C18 1.524699
C15 H16 1.092342
C15 H17 1.092177
C18 C21 1.527581
C18 H19 1.096241
C18 H20 1.094564
C21 C24 1.524486
C21 H23 1.093736
C21 H22 1.092055
C24 H26 1.092892
C24 H25 1.091025
C24 H27 1.089701
C28 H30 1.082813
C28 H29 1.081101

Total SCF energy

Value Units
Total Energy -759.60493433 Eh
Nuclear Repulsion 1086.49714938 Eh
Electronic Energy -1846.10208371 Eh
One Electron Energy -3240.17204496 Eh
Two Electron Energy 1394.06996125 Eh
Potential Energy -1429.48480252 Eh
Kinetic Energy 669.87986819 Eh
Virial Ratio 2.13394203
DLPNO-CCSD(T) CCSD Energy -762.70132261 Eh
DLPNO-CCSD(T) CCSD(T) Energy -762.82378233
T1 diagnostic 0.012625779

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 217.82322 -219.77528 -1.95206
y 113.46956 -113.39250 0.07706
z -53.67437 53.22191 -0.45245
μ [Debye] 5.09704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -759.60493433 Eh
Nuclear Repulsion 1086.49714938 Eh
DLPNO-CCSD(T) CCSD Energy -762.70132261 Eh
DLPNO-CCSD(T) CCSD(T) Energy -762.82378233

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