GENERAL INFO

Title: Liothyronine_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285918
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C15H13I3NO4
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
I1 C15 2.077498
I2 C16 2.076435
I3 C21 2.085641
O4 C18 1.392069
O4 C14 1.350216
O5 C17 1.315075
O5 H34 0.966717
O6 C17 1.201551
O7 C23 1.345870
O7 H36 0.962655
N8 C10 1.498748
N8 H35 1.033452
N8 H30 1.029583
N8 H29 1.016027
C9 C10 1.536940
C9 C11 1.507491
C9 H24 1.090706
C9 H25 1.089082
C10 C17 1.529123
C10 H26 1.090774
C11 C13 1.391619
C11 C12 1.390289
C12 C16 1.385684
C12 H27 1.082726
C13 C15 1.390284
C13 H28 1.084970
C14 C16 1.398749
C14 C15 1.394829
C18 C20 1.383422
C18 C19 1.380196
C19 C21 1.385443
C19 H31 1.080987
C20 C22 1.382596
C20 H32 1.082054
C21 C23 1.396785
C22 C23 1.390018
C22 H33 1.081467

Total SCF energy

Value Units
Total Energy -1828.27589780 Eh
Nuclear Repulsion 2709.73584356 Eh
Electronic Energy -4538.01174136 Eh
One Electron Energy -8199.86017602 Eh
Two Electron Energy 3661.84843466 Eh
Potential Energy -3099.26527217 Eh
Kinetic Energy 1270.98937437 Eh
Virial Ratio 2.43846671
Dispersion correction -0.022601270 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 301.96900 -292.74813 9.22087
y -14.93176 12.80237 -2.12938
z -78.59928 78.66965 0.07037
μ [Debye] 24.05508

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1828.2758978 Eh
Nuclear Repulsion 2709.73584356 Eh
Zero point vibrational energy 0.26420035 Eh
Dispersion correction -0.022601270 Eh

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