GENERAL INFO

Title: IOPANOIC_ACID_R_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285933
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H13I3NO2
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 I11 2.084995
C1 C6 1.409568
C1 C2 1.375685
C2 C3 1.388339
C2 H7 1.081006
C3 I13 2.095990
C3 C4 1.395112
C4 C14 1.510678
C4 C5 1.402807
C5 I12 2.114640
C5 C6 1.407975
C6 N8 1.358127
N8 H10 1.004804
N8 H9 1.002142
C14 C17 1.539391
C14 H16 1.089675
C14 H15 1.087556
C17 C19 1.555306
C17 C26 1.482187
C17 H18 1.091186
C19 C22 1.522757
C19 H20 1.093521
C19 H21 1.091791
C22 H23 1.090615
C22 H24 1.089066
C22 H25 1.088737
C26 O28 1.281357
C26 O27 1.272241
O27 H30 0.990029
O28 H29 0.969670

Total SCF energy

Value Units
Total Energy -1525.37259918 Eh
Nuclear Repulsion 1975.24773993 Eh
Electronic Energy -3500.62033911 Eh
One Electron Energy -6323.23885904 Eh
Two Electron Energy 2822.61851993 Eh
Potential Energy -2494.75233129 Eh
Kinetic Energy 969.37973211 Eh
Virial Ratio 2.57355528
Dispersion correction -0.018429171 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 177.29460 -173.88799 3.40661
y 30.90161 -29.40599 1.49562
z 51.88676 -50.07876 1.80800
μ [Debye] 10.51419

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1525.37259918 Eh
Final Single Point Energy -1525.39371685
Nuclear Repulsion 1975.24773993 Eh
Zero point vibrational energy 0.2285912 Eh
Dispersion correction -0.018429171 Eh
Total enthalpy -1525.14520573 Eh
Final Gibbs free energy -1525.2133242 Eh

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