GENERAL INFO

Title: 6_OMe_2_MeQuinolinium_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285477
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H12NO
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 1.416104
C1 C2 1.368618
C1 H7 1.080274
C2 C3 1.397528
C2 H8 1.083123
C3 C4 1.407686
C3 N15 1.375153
C4 C9 1.417153
C4 C5 1.400011
C5 C6 1.379413
C5 H10 1.081759
C6 O21 1.332485
C9 C11 1.364746
C9 H13 1.083265
C11 C12 1.403293
C11 H14 1.080577
C12 C16 1.489532
C12 N15 1.324743
N15 H20 1.010916
C16 H17 1.090275
C16 H18 1.090263
C16 H19 1.088559
O21 C22 1.421871
C22 H25 1.091663
C22 H24 1.091663
C22 H23 1.085078

Total SCF energy

Value Units
Total Energy -556.19776093 Eh
Nuclear Repulsion 745.44902038 Eh
Electronic Energy -1301.64678131 Eh
One Electron Energy -2216.20941817 Eh
Two Electron Energy 914.56263686 Eh
Potential Energy -1109.48334011 Eh
Kinetic Energy 553.28557918 Eh
Virial Ratio 2.00526343
Dispersion correction -0.008113276 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.12940 0.31305 -1.81634
y -3.26686 2.35437 -0.91249
z 0.00060 -0.00043 0.00017
μ [Debye] 5.16663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -556.19776093 Eh
Nuclear Repulsion 745.44902038 Eh
Zero point vibrational energy 0.2113345 Eh
Dispersion correction -0.008113276 Eh

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