Title: /Hum_Ag_trans_keto/DFT Humulone_transKeto_Neutral_Iso1_11
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255150
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C21H30O5Ag
Calculation type: Geometry optimization Minimum
Method: ( Grid 0.1 )

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 1.544176
C1 C2 1.434586
C1 O18 1.236264
C2 C3 1.465538
C2 C11 1.409495
C3 C4 1.526510
C3 O16 1.211239
C4 C7 1.546515
C4 C5 1.510284
C4 H10 1.091491
C5 C6 1.535082
C5 O17 1.205995
C6 C21 1.532458
C6 O19 1.418409
C7 C34 1.509704
C7 H9 1.093078
C7 H8 1.087956
C11 C12 1.483084
C11 O15 1.295515
C12 C24 1.548281
C12 H13 1.090983
C12 H14 1.088077
O15 H56 0.998190
O19 H20 0.960752
C21 C45 1.513865
C21 H23 1.091795
C21 H22 1.086772
C24 C26 1.524764
C24 C30 1.524005
C24 H25 1.091772
C26 H27 1.092272
C26 H28 1.091352
C26 H29 1.090049
C30 H33 1.092554
C30 H32 1.090576
C30 H31 1.090095
C34 Ag57 2.346476
C34 C36 1.366985
C34 H35 1.088299
C36 Ag57 2.398014
C36 C41 1.508005
C36 C37 1.504415
C37 H39 1.093148
C37 H40 1.089922
C37 H38 1.087512
C41 H44 1.092878
C41 H42 1.090753
C41 H43 1.089228
C45 Ag57 2.313660
C45 C47 1.366154
C45 H46 1.087548
C47 C48 1.508738
C47 C52 1.499694
C48 H51 1.092704
C48 H50 1.090910
C48 H49 1.089564
C52 H54 1.093273
C52 H53 1.090420
C52 H55 1.085124

Total SCF energy

Value Units
Total Energy -1341.36167408 Eh
Nuclear Repulsion 3093.85755644 Eh
Electronic Energy -4435.21923053 Eh
One Electron Energy -8018.03154983 Eh
Two Electron Energy 3582.81231931 Eh
Potential Energy -2586.65454550 Eh
Kinetic Energy 1245.29287141 Eh
Virial Ratio 2.07714555
Dispersion correction -0.036259848 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x 120.74990 -122.98066 -2.23076
y 29.14856 -29.75676 -0.60820
z 63.35184 -65.12920 -1.77736
μ [Debye] 7.41282

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1341.36167408 Eh
Nuclear Repulsion 3093.85755644 Eh
Zero point vibrational energy 0.48186793 Eh
Dispersion correction -0.036259848 Eh

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