Title: /Hum_Ag_trans_keto/DLPNO-CCSDT Humulone_transKeto_Neutral_Iso1_103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255079
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 1.524209
C1 C2 1.411004
C1 O18 1.260110
C2 C3 1.490591
C2 C11 1.411775
C3 C4 1.528311
C3 O16 1.204233
C4 C7 1.548726
C4 C5 1.500796
C4 H10 1.097376
C5 C6 1.525415
C5 O17 1.204852
C6 C21 1.556066
C6 O19 1.406624
C7 C34 1.499298
C7 H9 1.092538
C7 H8 1.089450
C11 C12 1.487956
C11 O15 1.293453
C12 C24 1.530170
C12 H14 1.096043
C12 H13 1.092415
O15 H56 0.988946
O18 Ag57 2.280548
O19 Ag57 2.302274
O19 H20 0.975630
C21 C45 1.497420
C21 H22 1.091810
C21 H23 1.090948
C24 C26 1.527333
C24 C30 1.526753
C24 H25 1.092730
C26 H28 1.092676
C26 H27 1.089917
C26 H29 1.089758
C30 H32 1.092461
C30 H31 1.091135
C30 H33 1.089794
C34 C36 1.330352
C34 H35 1.087639
C36 C37 1.501601
C36 C41 1.499291
C37 H38 1.092615
C37 H39 1.092377
C37 H40 1.088850
C41 H43 1.092223
C41 H42 1.092031
C41 H44 1.086594
C45 C47 1.332062
C45 H46 1.085972
C47 C48 1.500330
C47 C52 1.500281
C48 H50 1.092657
C48 H51 1.091607
C48 H49 1.088271
C52 H54 1.092302
C52 H55 1.092133
C52 H53 1.088300

Total SCF energy

Value Units
Total Energy -1333.38987827 Eh
Nuclear Repulsion 2873.23542935 Eh
Electronic Energy -4206.62530763 Eh
One Electron Energy -7576.51108459 Eh
Two Electron Energy 3369.88577696 Eh
Potential Energy -2576.67426369 Eh
Kinetic Energy 1243.28438541 Eh
Virial Ratio 2.07247376
DLPNO-CCSD(T) CCSD Energy -1338.77408482 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1338.99077721
T1 diagnostic 0.012181279

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x -268.45559 271.04913 2.59354
y 118.37129 -119.81638 -1.44509
z 48.98755 -49.02216 -0.03461
μ [Debye] 7.54701

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1333.38987827 Eh
Nuclear Repulsion 2873.23542935 Eh
DLPNO-CCSD(T) CCSD Energy -1338.77408482 Eh
DLPNO-CCSD(T) CCSD(T) Energy -1338.99077721

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