GENERAL INFO

Title: Diatrizoic_acid_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286025
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H10I3N2O4
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 N10 1.404219
C1 C2 1.400899
C1 C6 1.396285
C2 I9 2.073214
C2 C3 1.400344
C3 N12 1.404133
C3 C4 1.396550
C4 I8 2.100653
C4 C5 1.414214
C5 C14 1.478746
C5 C6 1.414410
C6 I7 2.100700
N10 C17 1.397404
N10 H11 1.009744
N12 C19 1.397410
N12 H13 1.009778
C14 O15 1.275070
C14 O16 1.273592
O15 H29 0.976612
O16 H30 0.978255
C17 C21 1.505607
C17 O18 1.200034
C19 C25 1.505898
C19 O20 1.200018
C21 H23 1.091690
C21 H24 1.090863
C21 H22 1.085099
C25 H28 1.091753
C25 H27 1.090979
C25 H26 1.085092

Total SCF energy

Value Units
Total Energy -1728.76588251 Eh
Nuclear Repulsion 2469.05892243 Eh
Electronic Energy -4197.82480494 Eh
One Electron Energy -7582.98868046 Eh
Two Electron Energy 3385.16387552 Eh
Potential Energy -2900.85192442 Eh
Kinetic Energy 1172.08604190 Eh
Virial Ratio 2.47494793
Dispersion correction -0.020889425 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.50644 -2.57122 -0.06478
y 22.60871 -25.52642 -2.91770
z 63.25734 -63.12709 0.13026
μ [Debye] 7.42543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.76588251 Eh
Final Single Point Energy -1728.79032299
Nuclear Repulsion 2469.05892243 Eh
Zero point vibrational energy 0.20425802 Eh
Dispersion correction -0.020889425 Eh
Total enthalpy -1728.56302732 Eh
Final Gibbs free energy -1728.63764861 Eh

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