GENERAL INFO

Title: 8_Cl_2_MeQuinolinium_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285467
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H9ClN
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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 1.406915
C1 C2 1.368116
C1 H7 1.081698
C2 Cl21 1.721032
C2 C3 1.406533
C3 C4 1.404714
C3 N14 1.369603
C4 C8 1.413995
C4 C5 1.410625
C5 C6 1.365864
C5 H9 1.081945
C6 H20 1.081277
C8 C10 1.366365
C8 H12 1.083371
C10 C11 1.401510
C10 H13 1.080529
C11 C16 1.488507
C11 N14 1.326541
N14 H15 1.014446
C16 H17 1.090386
C16 H18 1.090373
C16 H19 1.088155

Total SCF energy

Value Units
Total Energy -901.26491339 Eh
Nuclear Repulsion 737.99972795 Eh
Electronic Energy -1639.26464134 Eh
One Electron Energy -2679.97613205 Eh
Two Electron Energy 1040.71149071 Eh
Potential Energy -1799.47778351 Eh
Kinetic Energy 898.21287012 Eh
Virial Ratio 2.00339791
Dispersion correction -0.007342422 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.08313 9.43563 -1.64750
y 6.59642 -5.97552 0.62090
z 0.00039 -0.00029 0.00010
μ [Debye] 4.47512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -901.26491339 Eh
Final Single Point Energy -901.27402816
Nuclear Repulsion 737.99972795 Eh
Zero point vibrational energy 0.16905686 Eh
Dispersion correction -0.007342422 Eh
Total enthalpy -901.09427796 Eh
Final Gibbs free energy -901.14023738 Eh

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