GENERAL INFO

Title: IOPANOIC_ACID_R_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285934
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 2.084585
C1 C6 1.410599
C1 C2 1.375642
C2 C3 1.386703
C2 H7 1.080845
C3 I13 2.105373
C3 C4 1.396490
C4 C14 1.510239
C4 C5 1.400039
C5 I12 2.101995
C5 C6 1.411788
C6 N8 1.352994
N8 H10 1.004033
N8 H9 1.002617
C14 C17 1.538948
C14 H16 1.089115
C14 H15 1.088462
C17 C19 1.555570
C17 C26 1.483693
C17 H18 1.090822
C19 C22 1.522805
C19 H20 1.093360
C19 H21 1.091860
C22 H23 1.090730
C22 H24 1.089047
C22 H25 1.088750
C26 O28 1.282646
C26 O27 1.270316
O27 H30 0.995141
O28 H29 0.969649

Total SCF energy

Value Units
Total Energy -1525.37486152 Eh
Nuclear Repulsion 1973.84566585 Eh
Electronic Energy -3499.22052738 Eh
One Electron Energy -6320.51573485 Eh
Two Electron Energy 2821.29520747 Eh
Potential Energy -2494.75485929 Eh
Kinetic Energy 969.37999777 Eh
Virial Ratio 2.57355719
Dispersion correction -0.018337260 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -180.52500 177.00900 -3.51600
y 15.42220 -15.70860 -0.28640
z 52.68161 -50.86552 1.81609
μ [Debye] 10.08503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1525.37486152 Eh
Final Single Point Energy -1525.39588957
Nuclear Repulsion 1973.84566585 Eh
Zero point vibrational energy 0.22852158 Eh
Dispersion correction -0.018337260 Eh
Total enthalpy -1525.14750405 Eh
Final Gibbs free energy -1525.21550886 Eh

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