Title: /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255066
Program: Orca 5.0.1 - 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 1.538549
C1 C2 1.446625
C1 O18 1.215606
C2 C3 1.449782
C2 C11 1.407759
C3 C4 1.527168
C3 O16 1.229739
C4 C7 1.537720
C4 C5 1.502153
C4 H10 1.102661
C5 C6 1.519282
C5 O17 1.215617
C6 C21 1.573080
C6 O19 1.398164
C7 C34 1.502186
C7 H8 1.090330
C7 H9 1.086496
C11 C12 1.489484
C11 O15 1.291713
C12 C24 1.551769
C12 H13 1.090976
C12 H14 1.084492
O15 H56 1.005126
O19 H20 0.973817
C21 C45 1.508753
C21 H23 1.091945
C21 H22 1.091108
C24 C26 1.525591
C24 C30 1.524669
C24 H25 1.092698
C26 H29 1.094186
C26 H27 1.091347
C26 H28 1.089967
C30 H31 1.091127
C30 H32 1.090390
C30 H33 1.090113
C34 C36 1.334178
C34 H35 1.086861
C36 C37 1.502839
C36 C41 1.499411
C37 H38 1.093030
C37 H40 1.091839
C37 H39 1.089105
C41 H42 1.092640
C41 H44 1.092034
C41 H43 1.085073
C45 Ag57 2.407257
C45 C47 1.357176
C45 H46 1.086399
C47 C52 1.505442
C47 C48 1.499573
C48 H49 1.092731
C48 H51 1.090625
C48 H50 1.086387
C52 H55 1.092572
C52 H53 1.090612
C52 H54 1.089001

Total SCF energy

Value Units
Total Energy -1333.38822504 Eh
Nuclear Repulsion 3016.56900539 Eh
Electronic Energy -4349.95723043 Eh
One Electron Energy -7861.90279732 Eh
Two Electron Energy 3511.94556689 Eh
Potential Energy -2576.64597358 Eh
Kinetic Energy 1243.25774854 Eh
Virial Ratio 2.07249541
DLPNO-CCSD(T) CCSD Energy -1338.79238498 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1339.01109322
T1 diagnostic 0.012236354

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x 231.39254 -233.16311 -1.77057
y -76.34942 77.05274 0.70332
z 47.61809 -46.49684 1.12125
μ [Debye] 5.61892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1333.38822504 Eh
Nuclear Repulsion 3016.56900539 Eh
DLPNO-CCSD(T) CCSD Energy -1338.79238498 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1339.01109322

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