GENERAL INFO

Title: 2-hydroxyquinoline_H2O_0_ACN_1_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280375
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H11N2O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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 C6 1.409586
C1 C2 1.373271
C1 H17 1.083156
C2 C3 1.401767
C2 H7 1.082569
C3 C4 1.404981
C3 N15 1.381662
C4 C8 1.420046
C4 C5 1.412764
C5 C6 1.369101
C5 H9 1.083565
C6 H10 1.082435
C8 C11 1.363575
C8 H13 1.084339
C11 C12 1.410282
C11 H14 1.082194
C12 O18 1.323528
C12 N15 1.321633
N15 H16 1.035817
O18 H19 0.963039
N20 C21 1.146399
C21 C22 1.458155
C22 H23 1.089931
C22 H25 1.089869
C22 H24 1.089862

Total SCF energy

Value Units
Total Energy -610.74711836 Eh
Nuclear Repulsion 790.37922480 Eh
Electronic Energy -1401.12634315 Eh
One Electron Energy -2379.02212979 Eh
Two Electron Energy 977.89578664 Eh
Potential Energy -1218.70979679 Eh
Kinetic Energy 607.96267843 Eh
Virial Ratio 2.00457995
Dispersion correction -0.051467047 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.39352 4.50720 -0.88632
y -3.05817 3.88938 0.83121
z 0.00130 -0.00130 0.00000
μ [Debye] 3.08855

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -610.74711836 Eh
Final Single Point Energy -610.79905634
Nuclear Repulsion 790.3792248 Eh
Zero point vibrational energy 0.20228656 Eh
Dispersion correction -0.051467047 Eh
Total enthalpy -610.58261708 Eh
Final Gibbs free energy -610.63523753 Eh

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