GENERAL INFO

Title: 5Cl_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285494
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 1.404920
C1 C2 1.367476
C1 H18 1.081118
C2 Cl17 1.717057
C2 C3 1.417015
C3 C8 1.414139
C3 C4 1.402851
C4 C5 1.407549
C4 N12 1.369660
C5 C6 1.368254
C5 O13 1.349922
C6 H16 1.083103
H7 C8 1.082253
C8 C10 1.366542
C9 C19 1.488439
C9 C10 1.402121
C9 N12 1.325005
C10 H11 1.080577
N12 H15 1.013597
O13 H14 0.958925
C19 H20 1.090349
C19 H22 1.090349
C19 H21 1.088179

Total SCF energy

Value Units
Total Energy -976.50330720 Eh
Nuclear Repulsion 846.26043786 Eh
Electronic Energy -1822.76374506 Eh
One Electron Energy -2998.92509932 Eh
Two Electron Energy 1176.16135426 Eh
Potential Energy -1949.67381299 Eh
Kinetic Energy 973.17050580 Eh
Virial Ratio 2.00342468
Dispersion correction -0.008102665 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -16.10747 13.83415 -2.27332
y 2.98525 -2.29760 0.68764
z 0.00000 -0.00000 -0.00000
μ [Debye] 6.03688

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -976.5033072 Eh
Final Single Point Energy -976.51331626
Nuclear Repulsion 846.26043786 Eh
Zero point vibrational energy 0.17342095 Eh
Dispersion correction -0.008102665 Eh
Total enthalpy -976.32795736 Eh
Final Gibbs free energy -976.37645887 Eh

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