GENERAL INFO

Title: 6Cl_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285486
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 Cl17 1.713975
C1 C6 1.410196
C1 C2 1.368137
C2 C3 1.407853
C2 H16 1.080742
C3 C8 1.416454
C3 C4 1.400274
C4 C5 1.409987
C4 N12 1.368701
C5 C6 1.367382
C5 O13 1.347552
C6 H18 1.082614
H7 C8 1.083190
C8 C10 1.365617
C9 C19 1.488600
C9 C10 1.404090
C9 N12 1.324776
C10 H11 1.080675
N12 H15 1.013507
O13 H14 0.959187
C19 H22 1.090368
C19 H20 1.090368
C19 H21 1.088211

Total SCF energy

Value Units
Total Energy -976.50409628 Eh
Nuclear Repulsion 833.52498987 Eh
Electronic Energy -1810.02908615 Eh
One Electron Energy -2973.51717242 Eh
Two Electron Energy 1163.48808627 Eh
Potential Energy -1949.68198673 Eh
Kinetic Energy 973.17789045 Eh
Virial Ratio 2.00341788
Dispersion correction -0.007973829 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -20.50249 17.73683 -2.76566
y 0.94514 -0.50806 0.43708
z -0.00000 -0.00000 -0.00000
μ [Debye] 7.11700

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -976.50409628 Eh
Final Single Point Energy -976.51392094
Nuclear Repulsion 833.52498987 Eh
Zero point vibrational energy 0.17340035 Eh
Dispersion correction -0.007973829 Eh
Total enthalpy -976.32861228 Eh
Final Gibbs free energy -976.37699204 Eh

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