Title: /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_13
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255074
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C21H30O5Ag
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 C6 1.548975
C1 C2 1.455178
C1 O18 1.215374
C2 C3 1.438718
C2 C11 1.402045
C3 C4 1.516795
C3 O16 1.233694
C4 C7 1.548807
C4 C5 1.515191
C4 H10 1.091293
C5 C6 1.537599
C5 O17 1.204526
C6 C21 1.531021
C6 O19 1.418010
C7 C34 1.510066
C7 H9 1.093183
C7 H8 1.088015
C11 C12 1.488145
C11 O15 1.292716
C12 C24 1.545613
C12 H14 1.090545
C12 H13 1.087873
O15 H56 1.005379
O19 H20 0.960505
C21 C45 1.512894
C21 H23 1.092397
C21 H22 1.087185
C24 C30 1.524905
C24 C26 1.524258
C24 H25 1.093649
C26 H27 1.092196
C26 H28 1.090979
C26 H29 1.090177
C30 H33 1.092080
C30 H32 1.091389
C30 H31 1.089983
C34 Ag57 2.354925
C34 C36 1.366154
C34 H35 1.088659
C36 Ag57 2.399805
C36 C41 1.508357
C36 C37 1.504025
C37 H39 1.093136
C37 H40 1.089873
C37 H38 1.087439
C41 H44 1.092884
C41 H42 1.090845
C41 H43 1.089292
C45 Ag57 2.317161
C45 C47 1.365195
C45 H46 1.087144
C47 C48 1.508298
C47 C52 1.500193
C48 H51 1.092709
C48 H50 1.090934
C48 H49 1.089460
C52 H54 1.093288
C52 H53 1.090284
C52 H55 1.085030

Total SCF energy

Value Units
Total Energy -1333.37489282 Eh
Nuclear Repulsion 3105.21338606 Eh
Electronic Energy -4438.58827888 Eh
One Electron Energy -8037.81814481 Eh
Two Electron Energy 3599.22986592 Eh
Potential Energy -2576.40553261 Eh
Kinetic Energy 1243.03063979 Eh
Virial Ratio 2.07268063
DLPNO-CCSD(T) CCSD Energy -1338.8038776 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1339.02472812
T1 diagnostic 0.012060020

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x 112.66801 -114.91913 -2.25112
y -15.04113 14.70282 -0.33830
z 65.60456 -67.08877 -1.48421
μ [Debye] 6.90737

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1333.37489282 Eh
Nuclear Repulsion 3105.21338606 Eh
DLPNO-CCSD(T) CCSD Energy -1338.8038776 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1339.02472812

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