GENERAL INFO

Title: PARACHLOROPHENOL_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285844
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H6ClO
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 O12 1.483568
C1 C6 1.374343
C1 C2 1.371936
C2 C3 1.385203
C2 H7 1.081262
C3 C4 1.390739
C3 H8 1.080837
C4 Cl11 1.710538
C4 C5 1.391655
C5 C6 1.384493
C5 H9 1.080813
C6 H10 1.082616
O12 H14 0.969454
O12 H13 0.969454

Total SCF energy

Value Units
Total Energy -767.39891042 Eh
Nuclear Repulsion 403.93522885 Eh
Electronic Energy -1171.33413927 Eh
One Electron Energy -1840.87047552 Eh
Two Electron Energy 669.53633625 Eh
Potential Energy -1532.56175909 Eh
Kinetic Energy 765.16284867 Eh
Virial Ratio 2.00292233
Dispersion correction -0.004035634 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.17555 -7.64221 4.53333
y 0.52427 -0.09471 0.42957
z 0.00162 -0.00101 0.00060
μ [Debye] 11.57444

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -767.39891042 Eh
Final Single Point Energy -767.40422171
Nuclear Repulsion 403.93522885 Eh
Zero point vibrational energy 0.10815169 Eh
Dispersion correction -0.004035634 Eh
Total enthalpy -767.28795617 Eh
Final Gibbs free energy -767.32781125 Eh

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