GENERAL INFO

Title: Diatrizoic_acid_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286024
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 1.403766
C1 C2 1.401007
C1 C6 1.396434
C2 I9 2.073239
C2 C3 1.401009
C3 N12 1.403767
C3 C4 1.396434
C4 I8 2.100416
C4 C5 1.413843
C5 C14 1.477553
C5 C6 1.413854
C6 I7 2.100433
N10 C17 1.398331
N10 H11 1.009734
N12 C19 1.398333
N12 H13 1.009734
C14 O15 1.274615
C14 O16 1.274611
O15 H29 0.976364
O16 H30 0.976369
C17 C21 1.505283
C17 O18 1.199957
C19 C25 1.505282
C19 O20 1.199958
C21 H22 1.091573
C21 H24 1.090905
C21 H23 1.085089
C25 H28 1.091571
C25 H27 1.090908
C25 H26 1.085088

Total SCF energy

Value Units
Total Energy -1728.76600855 Eh
Nuclear Repulsion 2462.59829765 Eh
Electronic Energy -4191.36430620 Eh
One Electron Energy -7570.12048638 Eh
Two Electron Energy 3378.75618019 Eh
Potential Energy -2900.85026177 Eh
Kinetic Energy 1172.08425323 Eh
Virial Ratio 2.47495029
Dispersion correction -0.020602074 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00219 -0.00208 0.00011
y -14.98176 17.87396 2.89220
z -0.01371 0.01322 -0.00049
μ [Debye] 7.35139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.76600855 Eh
Final Single Point Energy -1728.79017658
Nuclear Repulsion 2462.59829765 Eh
Zero point vibrational energy 0.20450755 Eh
Dispersion correction -0.020602074 Eh
Total enthalpy -1728.56271387 Eh
Final Gibbs free energy -1728.6371597 Eh

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