Title: /Hum_Ag_cis_keto/DFT Humulone_Ag_cisKeto_63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/255306
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 1.558808
C1 C2 1.460665
C1 O18 1.210103
C2 C3 1.450128
C2 C11 1.414007
C3 C4 1.528687
C3 O16 1.232439
C4 C7 1.552181
C4 C5 1.504820
C4 H10 1.090159
C5 C6 1.522818
C5 O17 1.205212
C6 C21 1.524885
C6 O19 1.428637
C7 C34 1.518631
C7 H9 1.092393
C7 H8 1.086655
C11 C12 1.485165
C11 O15 1.290223
C12 C24 1.547133
C12 H13 1.090803
C12 H14 1.087562
O15 H56 1.006711
O19 H20 0.960191
C21 C45 1.514706
C21 H22 1.089407
C21 H23 1.089151
C24 C26 1.524992
C24 C30 1.524157
C24 H25 1.092434
C26 H29 1.092117
C26 H27 1.091180
C26 H28 1.090145
C30 H33 1.092463
C30 H32 1.090657
C30 H31 1.090162
C34 Ag57 2.336380
C34 C36 1.364531
C34 H35 1.089211
C36 C37 1.508614
C36 C41 1.500481
C37 H38 1.092809
C37 H39 1.090517
C37 H40 1.089253
C41 H44 1.093595
C41 H42 1.089599
C41 H43 1.084619
C45 Ag57 2.370428
C45 C47 1.361766
C45 H46 1.086378
C47 C48 1.508751
C47 C52 1.503007
C48 H49 1.092589
C48 H51 1.090860
C48 H50 1.089229
C52 H55 1.092683
C52 H53 1.090571
C52 H54 1.085981

Total SCF energy

Value Units
Total Energy -1341.20425751 Eh
Nuclear Repulsion 3155.18736163 Eh
Electronic Energy -4496.39161914 Eh
One Electron Energy -8138.68611439 Eh
Two Electron Energy 3642.29449525 Eh
Potential Energy -2587.55246030 Eh
Kinetic Energy 1246.34820280 Eh
Virial Ratio 2.07610719
Dispersion correction -0.035310310 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge

1

Dipole moment

NUC ELEC TOTAL
x -178.94767 181.89404 2.94637
y 9.16615 -9.56787 -0.40172
z -18.19189 17.92395 -0.26794
μ [Debye] 7.58898

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1341.20425751 Eh
Nuclear Repulsion 3155.18736163 Eh
Zero point vibrational energy 0.48180088 Eh
Dispersion correction -0.035310310 Eh

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