GENERAL INFO

Title: /Kinetics_Simulations/Microsolvated_Silver_Clusters_and_Neutral_Humulone/DFT Ag_2IPA_Iso12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/254949
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian
Formula: C6H16CuO2
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
Cu1 O24 2.143435
C2 C6 1.515772
C2 H5 1.092421
C2 H4 1.090045
C2 H3 1.089771
C6 C8 1.515246
C6 O12 1.447209
C6 H7 1.092621
C8 H10 1.092531
C8 H11 1.089733
C8 H9 1.089396
O12 H13 0.959518
C14 C18 1.514158
C14 H17 1.091931
C14 H15 1.089498
C14 H16 1.088739
C18 C20 1.514557
C18 O24 1.455383
C18 H19 1.091088
C20 H21 1.092251
C20 H22 1.091862
C20 H23 1.089636
O24 H25 0.989164

Total SCF energy

Value Units
Total Energy -535.58864779 Eh
Nuclear Repulsion 592.16592160 Eh
Electronic Energy -1127.75456939 Eh
One Electron Energy -1952.38348808 Eh
Two Electron Energy 824.62891869 Eh
Potential Energy -978.91232376 Eh
Kinetic Energy 443.32367598 Eh
Virial Ratio 2.20812101
Dispersion correction -0.010717856 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 90.00496 -90.07753 -0.07256
y 121.71739 -122.13688 -0.41950
z -21.75208 21.90760 0.15552
μ [Debye] 1.15205

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -535.58864779 Eh
Nuclear Repulsion 592.1659216 Eh
Zero point vibrational energy 0.22077615 Eh
Dispersion correction -0.010717856 Eh

Report data Creative Commons License
This HTML file Creative Commons License