GENERAL INFO

Title: 2-hydroxyquinoline_H2O_0_ACN_1_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280386
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C11H11N2O
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 1.406736
C1 C2 1.375349
C1 H17 1.083068
C2 C3 1.398526
C2 H7 1.083903
C3 C4 1.402465
C3 N15 1.385567
C4 C8 1.425365
C4 C5 1.410262
C5 C6 1.371283
C5 H9 1.083611
C6 H10 1.082354
C8 C11 1.359853
C8 H13 1.084436
C11 C12 1.417664
C11 H14 1.080640
C12 N15 1.332650
C12 O18 1.298930
N15 H16 1.012143
O18 H19 1.000277
N20 C21 1.145502
C21 C22 1.457198
C22 H23 1.090036
C22 H25 1.089905
C22 H24 1.089904

Total SCF energy

Value Units
Total Energy -610.75325683 Eh
Nuclear Repulsion 772.50560198 Eh
Electronic Energy -1383.25885882 Eh
One Electron Energy -2343.26501833 Eh
Two Electron Energy 960.00615952 Eh
Potential Energy -1218.71712883 Eh
Kinetic Energy 607.96387199 Eh
Virial Ratio 2.00458808
Dispersion correction -0.051107002 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.18974 4.60427 -1.58547
y 2.92082 -2.55448 0.36634
z 0.00076 -0.00061 0.00015
μ [Debye] 4.13613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -610.75325683 Eh
Nuclear Repulsion 772.50560198 Eh
Zero point vibrational energy 0.20244229 Eh
Dispersion correction -0.051107002 Eh

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