GENERAL INFO

Title: DICHLOROPHEN_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286022
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 1.446476
C1 C2 1.383608
C1 C6 1.376380
C2 C10 1.514048
C2 C3 1.389780
C3 C4 1.387101
C3 H7 1.082047
C4 Cl22 1.716125
C4 C5 1.388616
C5 C6 1.382457
C5 H8 1.080572
C6 H9 1.081624
C10 C13 1.513480
C10 H12 1.091933
C10 H11 1.088246
C13 C14 1.388622
C13 C15 1.385885
C14 C16 1.385917
C14 H17 1.082266
C15 O26 1.408735
C15 C18 1.378841
C16 Cl23 1.719713
C16 C19 1.385545
C18 C19 1.383784
C18 H20 1.084034
C19 H21 1.080724
O24 H27 1.085183
O24 H25 0.964976
O26 H28 0.960633

Total SCF energy

Value Units
Total Energy -1572.66299419 Eh
Nuclear Repulsion 1360.43508044 Eh
Electronic Energy -2933.09807463 Eh
One Electron Energy -4841.57583634 Eh
Two Electron Energy 1908.47776171 Eh
Potential Energy -3140.65868476 Eh
Kinetic Energy 1567.99569057 Eh
Virial Ratio 2.00297660
Dispersion correction -0.013594551 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.51277 0.09474 0.60752
y 18.93259 -14.83183 4.10076
z 1.82636 -1.67819 0.14816
μ [Debye] 10.54379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1572.66299419 Eh
Final Single Point Energy -1572.67904051
Nuclear Repulsion 1360.43508044 Eh
Zero point vibrational energy 0.21267866 Eh
Dispersion correction -0.013594551 Eh
Total enthalpy -1572.45100468 Eh
Final Gibbs free energy -1572.50713332 Eh

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