GENERAL INFO

Title: Diatrizoic_acid_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286026
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 1.433791
C1 C2 1.393119
C1 C6 1.392485
C2 I9 2.083795
C2 C3 1.398299
C3 N12 1.403989
C3 C4 1.402331
C4 I8 2.082943
C4 C5 1.394606
C5 C14 1.517361
C5 C6 1.391297
C6 I7 2.089347
N10 C17 1.298234
N10 H11 1.014408
N12 C19 1.392804
N12 H13 1.009115
C14 O15 1.334293
C14 O16 1.189857
O15 H29 0.960725
C17 C21 1.478639
C17 O18 1.299482
O18 H30 0.963149
C19 C25 1.505965
C19 O20 1.201525
C21 H24 1.092196
C21 H23 1.091198
C21 H22 1.085275
C25 H26 1.091693
C25 H27 1.090752
C25 H28 1.085099

Total SCF energy

Value Units
Total Energy -1728.79470532 Eh
Nuclear Repulsion 2453.93883142 Eh
Electronic Energy -4182.73353675 Eh
One Electron Energy -7555.16786617 Eh
Two Electron Energy 3372.43432942 Eh
Potential Energy -2900.93165093 Eh
Kinetic Energy 1172.13694560 Eh
Virial Ratio 2.47490847
Dispersion correction -0.021313352 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.46677 2.65326 -4.81352
y -29.52433 27.14033 -2.38400
z 2.13223 -2.22762 -0.09539
μ [Debye] 13.65551

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1728.79470532 Eh
Final Single Point Energy -1728.818922
Nuclear Repulsion 2453.93883142 Eh
Zero point vibrational energy 0.20577794 Eh
Dispersion correction -0.021313352 Eh
Total enthalpy -1728.58970793 Eh
Final Gibbs free energy -1728.66511873 Eh

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