Title: CBC_Ag_Iso1_128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280740
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C21H30O2Ag
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
O1 C3 1.455786
O1 C6 1.340883
O2 C15 1.340704
O2 H47 0.958737
C3 C4 1.541296
C3 C7 1.516490
C3 C5 1.508091
C4 C8 1.540725
C4 H24 1.093287
C4 H25 1.090736
C5 C11 1.327977
C5 H26 1.082341
C6 C13 1.411208
C6 C9 1.393633
C7 H28 1.089721
C7 H27 1.089329
C7 H29 1.088685
C8 C18 1.511328
C8 H31 1.093160
C8 H30 1.090236
C9 C11 1.459145
C9 C15 1.396963
C10 C12 1.504991
C10 C13 1.413053
C10 C16 1.381394
C11 H32 1.080752
C12 C14 1.533126
C12 H33 1.092643
C12 H34 1.090772
C13 Ag54 2.297611
C13 H35 1.087455
C14 C17 1.522423
C14 H36 1.104347
C14 H37 1.096424
C15 C16 1.398001
C16 H38 1.083959
C17 C19 1.524504
C17 H39 1.094285
C17 H40 1.094135
C18 Ag54 2.320448
C18 C20 1.365904
C18 H41 1.089016
C19 C21 1.522555
C19 H42 1.095652
C19 H43 1.094609
C20 Ag54 2.410374
C20 C22 1.507351
C20 C23 1.505013
C21 H44 1.091319
C21 H45 1.091206
C21 H46 1.089660
C22 H49 1.092664
C22 H50 1.090832
C22 H48 1.089037
C23 H51 1.093100
C23 H53 1.090243
C23 H52 1.087875

Total SCF energy

Value Units
Total Energy -1108.71056499 Eh
Nuclear Repulsion 2436.36431593 Eh
Electronic Energy -3545.07488092 Eh
One Electron Energy -6394.78394519 Eh
Two Electron Energy 2849.70906427 Eh
Potential Energy -2127.30018595 Eh
Kinetic Energy 1018.58962096 Eh
Virial Ratio 2.08847620
DLPNO-CCSD(T) CCSD Energy -1113.43953251 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1113.63409536
T1 diagnostic 0.010046103

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x 3.46063 -3.80505 -0.34442
y -30.66418 31.48479 0.82062
z -15.84872 16.45903 0.61031
μ [Debye] 2.74293

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1108.71056499 Eh
Nuclear Repulsion 2436.36431593 Eh
DLPNO-CCSD(T) CCSD Energy -1113.43953251 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1113.63409536

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