GENERAL INFO

Title: 2-hydroxyquinoline_H2O_0_ACN_2_c_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280384
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C13H14N3O
Calculation type: Geometry optimization
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 1.407857
C1 C2 1.374101
C1 H17 1.083200
C2 C3 1.401553
C2 H7 1.082624
C3 C4 1.402743
C3 N15 1.382712
C4 C8 1.424620
C4 C5 1.410832
C5 C6 1.370536
C5 H9 1.083735
C6 H10 1.082488
C8 C11 1.358868
C8 H13 1.084454
C11 C12 1.419791
C11 H14 1.080637
C12 N15 1.326647
C12 O18 1.304745
N15 H16 1.030578
O18 H19 0.992058
N20 C21 1.145668
C21 C22 1.457751
C22 H23 1.089897
C22 H25 1.089894
C22 H24 1.089859
N26 C27 1.146403
C27 C28 1.458602
C28 H29 1.089836
C28 H31 1.089836
C28 H30 1.089828

Total SCF energy

Value Units
Total Energy -743.59144454 Eh
Nuclear Repulsion 1012.10263619 Eh
Electronic Energy -1755.69408073 Eh
One Electron Energy -2998.38138818 Eh
Two Electron Energy 1242.68730746 Eh
Potential Energy -1483.58834294 Eh
Kinetic Energy 739.99689840 Eh
Virial Ratio 2.00485752
Dispersion correction -0.059235639 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.36275 4.51686 -1.84589
y -2.63352 2.60772 -0.02580
z 0.24237 -0.17936 0.06301
μ [Debye] 4.69507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -743.59144454 Eh
Nuclear Repulsion 1012.10263619 Eh
Zero point vibrational energy 0.24935327 Eh
Dispersion correction -0.059235639 Eh

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