GENERAL INFO

Title: DICHLOROPHEN_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286021
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C13H11Cl2O2
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 O24 1.408733
C1 C2 1.385884
C1 C6 1.378842
C2 C10 1.513479
C2 C3 1.388624
C3 C4 1.385916
C3 H7 1.082266
C4 Cl22 1.719712
C4 C5 1.385546
C5 C6 1.383782
C5 H8 1.080724
C6 H9 1.084034
C10 C13 1.514047
C10 H11 1.091934
C10 H12 1.088246
C13 C14 1.389779
C13 C15 1.383609
C14 C16 1.387102
C14 H17 1.082046
C15 O26 1.446477
C15 C18 1.376379
C16 Cl23 1.716125
C16 C19 1.388614
C18 C19 1.382458
C18 H20 1.081623
C19 H21 1.080572
O24 H25 0.960633
O26 H28 1.085182
O26 H27 0.964975

Total SCF energy

Value Units
Total Energy -1572.66299356 Eh
Nuclear Repulsion 1360.43828849 Eh
Electronic Energy -2933.10128206 Eh
One Electron Energy -4841.58196113 Eh
Two Electron Energy 1908.48067908 Eh
Potential Energy -3140.65883263 Eh
Kinetic Energy 1567.99583907 Eh
Virial Ratio 2.00297651
Dispersion correction -0.013594553 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.51417 0.09368 0.60785
y 18.93261 -14.83187 4.10075
z 1.82669 -1.67841 0.14829
μ [Debye] 10.54390

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1572.66299356 Eh
Final Single Point Energy -1572.6790405
Nuclear Repulsion 1360.43828849 Eh
Zero point vibrational energy 0.21267852 Eh
Dispersion correction -0.013594553 Eh
Total enthalpy -1572.45100476 Eh
Final Gibbs free energy -1572.50713351 Eh

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