GENERAL INFO

Title: IOPANOIC_ACID_R_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285932
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H13I3NO2
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 I11 2.085115
C1 C6 1.409942
C1 C2 1.375850
C2 C3 1.388539
C2 H7 1.081015
C3 I13 2.095016
C3 C4 1.394652
C4 C14 1.509577
C4 C5 1.402888
C5 I12 2.114751
C5 C6 1.407615
C6 N8 1.358046
N8 H10 1.004792
N8 H9 1.002183
C14 C17 1.546275
C14 H16 1.090361
C14 H15 1.086600
C17 C19 1.549584
C17 C26 1.483875
C17 H18 1.089954
C19 C22 1.521180
C19 H21 1.093587
C19 H20 1.090998
C22 H23 1.092097
C22 H24 1.090434
C22 H25 1.088462
C26 O28 1.279595
C26 O27 1.273356
O27 H30 0.988877
O28 H29 0.970141

Total SCF energy

Value Units
Total Energy -1525.37263053 Eh
Nuclear Repulsion 1974.13787701 Eh
Electronic Energy -3499.51050754 Eh
One Electron Energy -6320.96201905 Eh
Two Electron Energy 2821.45151151 Eh
Potential Energy -2494.75602361 Eh
Kinetic Energy 969.38339307 Eh
Virial Ratio 2.57354937
Dispersion correction -0.018608516 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 182.43628 -178.92828 3.50800
y 27.27273 -25.97968 1.29305
z 54.73787 -53.13328 1.60460
μ [Debye] 10.34133

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1525.37263053 Eh
Nuclear Repulsion 1974.13787701 Eh
Zero point vibrational energy 0.22863108 Eh
Dispersion correction -0.018608516 Eh

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