GENERAL INFO

Title: Iodoquinol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285935
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H6I2NO
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 I17 2.074053
C1 C6 1.412276
C1 C2 1.371603
C2 C3 1.409664
C2 O15 1.341753
C3 C4 1.409038
C3 N19 1.364497
C4 C5 1.423432
C4 C8 1.408985
C5 I18 2.080088
C5 C6 1.366953
C6 H9 1.081387
H7 N19 1.013795
C8 C10 1.374730
C8 H12 1.082704
C10 C11 1.386510
C10 H13 1.079625
C11 N19 1.323234
C11 H14 1.081048
O15 H16 0.965455

Total SCF energy

Value Units
Total Energy -1071.91813392 Eh
Nuclear Repulsion 1088.90190175 Eh
Electronic Energy -2160.82003567 Eh
One Electron Energy -3828.99284818 Eh
Two Electron Energy 1668.17281251 Eh
Potential Energy -1772.94617950 Eh
Kinetic Energy 701.02804558 Eh
Virial Ratio 2.52906598
Dispersion correction -0.008236887 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -35.54117 34.77656 -0.76461
y 165.70203 -161.68081 4.02122
z 0.00023 -0.00022 0.00001
μ [Debye] 10.40426

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1071.91813392 Eh
Final Single Point Energy -1071.92847442
Nuclear Repulsion 1088.90190175 Eh
Zero point vibrational energy 0.13429032 Eh
Dispersion correction -0.008236887 Eh
Total enthalpy -1071.78210739 Eh
Final Gibbs free energy -1071.83361373 Eh

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