GENERAL INFO

Title: 2-hydroxyquinoline_H2O_0_ACN_2_b_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280385
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C13H14N3O
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
C1 C6 1.409180
C1 C2 1.373027
C1 H17 1.083225
C2 C3 1.402053
C2 H7 1.082622
C3 C4 1.403335
C3 N15 1.379302
C4 C8 1.421108
C4 C5 1.411965
C5 C6 1.369528
C5 H9 1.083675
C6 H10 1.082535
C8 C11 1.360156
C8 H13 1.084188
C11 C12 1.410529
C11 H14 1.081988
C12 O30 1.323180
C12 N15 1.318634
N15 H16 1.031566
N18 C19 1.148108
C19 C20 1.460635
C20 H21 1.089812
C20 H22 1.089804
C20 H23 1.089796
N24 C25 1.146386
C25 C26 1.458585
C26 H27 1.089848
C26 H28 1.089844
C26 H29 1.089829
O30 H31 0.962415

Total SCF energy

Value Units
Total Energy -743.61243521 Eh
Nuclear Repulsion 1071.75503463 Eh
Electronic Energy -1815.36746985 Eh
One Electron Energy -3117.80162998 Eh
Two Electron Energy 1302.43416014 Eh
Potential Energy -1483.95955206 Eh
Kinetic Energy 740.34711685 Eh
Virial Ratio 2.00441052
Dispersion correction -0.060456958 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.52873 -0.45537 -0.98409
y -3.06792 2.79367 -0.27425
z 7.84822 -7.15339 0.69483
μ [Debye] 3.14037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -743.61243521 Eh
Nuclear Repulsion 1071.75503463 Eh
Zero point vibrational energy 0.2486761 Eh
Dispersion correction -0.060456958 Eh

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