GENERAL INFO

Title: 7Cl_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285473
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H9ClNO
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 1.407189
C1 C2 1.365004
C1 H17 1.081325
C2 C3 1.410701
C2 H16 1.081315
C3 C8 1.413042
C3 C4 1.401846
C4 C5 1.405349
C4 N12 1.369876
C5 C6 1.375324
C5 O13 1.341378
C6 Cl18 1.715950
H7 C8 1.083315
C8 C10 1.367609
C9 C19 1.488713
C9 C10 1.402114
C9 N12 1.326283
C10 H11 1.080541
N12 H15 1.013432
O13 H14 0.963844
C19 H22 1.090324
C19 H20 1.090324
C19 H21 1.088177

Total SCF energy

Value Units
Total Energy -976.50685887 Eh
Nuclear Repulsion 843.90898455 Eh
Electronic Energy -1820.41584342 Eh
One Electron Energy -2994.02066943 Eh
Two Electron Energy 1173.60482600 Eh
Potential Energy -1949.67983459 Eh
Kinetic Energy 973.17297572 Eh
Virial Ratio 2.00342579
Dispersion correction -0.007866362 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 19.31774 -16.89594 2.42180
y 1.00672 -1.03642 -0.02970
z 0.00000 -0.00000 -0.00000
μ [Debye] 6.15620

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -976.50685887 Eh
Final Single Point Energy -976.5166888
Nuclear Repulsion 843.90898455 Eh
Zero point vibrational energy 0.17360537 Eh
Dispersion correction -0.007866362 Eh
Total enthalpy -976.33125117 Eh
Final Gibbs free energy -976.37947264 Eh

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