GENERAL INFO

Title: 8-chloro-2-methylquinoline_H2O_0_ACN_1_a_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280406
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C12H12ClN2
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 1.409765
C1 C2 1.369670
C1 H7 1.082522
C2 Cl21 1.718868
C2 C3 1.412535
C3 C4 1.408651
C3 N15 1.373816
C4 C5 1.414586
C4 C8 1.414540
C5 C6 1.365951
C5 H9 1.083053
C6 H10 1.082384
C8 C11 1.367176
C8 H13 1.084327
C11 C12 1.403741
C11 H14 1.081005
C12 C17 1.494445
C12 N15 1.330304
N15 H16 1.030714
C17 H20 1.090683
C17 H19 1.090623
C17 H18 1.087403
C22 C23 1.458781
C22 N27 1.146895
C23 H26 1.089909
C23 H25 1.089900
C23 H24 1.089845

Total SCF energy

Value Units
Total Energy -1034.43424941 Eh
Nuclear Repulsion 1004.81652787 Eh
Electronic Energy -2039.25077728 Eh
One Electron Energy -3389.24364264 Eh
Two Electron Energy 1349.99286537 Eh
Potential Energy -2065.37679209 Eh
Kinetic Energy 1030.94254268 Eh
Virial Ratio 2.00338691
Dispersion correction -0.061736506 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.43802 5.76272 -0.67530
y 11.49148 -10.21853 1.27296
z 0.09779 -0.08283 0.01496
μ [Debye] 3.66291

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1034.43424941 Eh
Nuclear Repulsion 1004.81652787 Eh
Zero point vibrational energy 0.21602496 Eh
Dispersion correction -0.061736506 Eh

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