GENERAL INFO

Title: 2-hydroxyquinoline_H2O_1_ACN_0_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280383
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H10NO2
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 1.407215
C1 C2 1.375206
C1 H17 1.083062
C2 C3 1.398540
C2 H7 1.083891
C3 C4 1.403047
C3 N15 1.385495
C4 C8 1.423964
C4 C5 1.410824
C5 C6 1.370900
C5 H9 1.083580
C6 H10 1.082346
C8 C11 1.361399
C8 H13 1.084461
C11 C12 1.415308
C11 H14 1.081077
C12 N15 1.331570
C12 O18 1.303879
N15 H16 1.012310
O18 H19 0.995444
O20 H22 0.961697
O20 H21 0.961696

Total SCF energy

Value Units
Total Energy -554.37270040 Eh
Nuclear Repulsion 659.87482471 Eh
Electronic Energy -1214.24752511 Eh
One Electron Energy -2046.62610786 Eh
Two Electron Energy 832.37858275 Eh
Potential Energy -1106.25870862 Eh
Kinetic Energy 551.88600822 Eh
Virial Ratio 2.00450581
Dispersion correction -0.045655413 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.45178 -1.60770 1.84408
y 1.78189 -1.67450 0.10739
z -0.00038 0.00014 -0.00025
μ [Debye] 4.69522

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -554.3727004 Eh
Final Single Point Energy -554.41878447
Nuclear Repulsion 659.87482471 Eh
Zero point vibrational energy 0.18021427 Eh
Dispersion correction -0.045655413 Eh
Total enthalpy -554.22660243 Eh
Final Gibbs free energy -554.27362443 Eh

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