GENERAL INFO

Title: DICHLOROPHEN_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286023
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 1.446345
C1 C2 1.383686
C1 C6 1.376417
C2 C10 1.514109
C2 C3 1.389725
C3 C4 1.387091
C3 H7 1.082049
C4 Cl22 1.716121
C4 C5 1.388695
C5 C6 1.382412
C5 H8 1.080580
C6 H9 1.081634
C10 C13 1.513452
C10 H11 1.091927
C10 H12 1.088259
C13 C14 1.388614
C13 C15 1.385938
C14 C16 1.385925
C14 H17 1.082283
C15 O26 1.408729
C15 C18 1.378860
C16 Cl23 1.719731
C16 C19 1.385574
C18 C19 1.383755
C18 H20 1.084029
C19 H21 1.080726
O24 H28 1.085557
O24 H25 0.964983
O26 H27 0.960625

Total SCF energy

Value Units
Total Energy -1572.65461071 Eh
Nuclear Repulsion 1373.01829074 Eh
Electronic Energy -2945.67290146 Eh
One Electron Energy -4866.23314794 Eh
Two Electron Energy 1920.56024649 Eh
Potential Energy -3141.42552674 Eh
Kinetic Energy 1568.77091603 Eh
Virial Ratio 2.00247563
Dispersion correction -0.013595592 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.29691 -0.26112 -0.55803
y 18.90151 -14.79779 4.10372
z 2.15320 -1.93677 0.21643
μ [Debye] 10.54119

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1572.65461071 Eh
Final Single Point Energy -1572.67903874
Nuclear Repulsion 1373.01829074 Eh
Zero point vibrational energy 0.21267749 Eh
Dispersion correction -0.013595592 Eh
Total enthalpy -1572.45100781 Eh
Final Gibbs free energy -1572.50712371 Eh

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