GENERAL INFO

Title: /high-field_ESIneg 24Dichlorophenol_C1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495184
Program: Orca 6.0.1 - RELEASE
Author: Haack, Alexander: Ieritano, Christian
Formula: C6H3Cl2O
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
Cl1 C5 1.748607
Cl2 C9 1.756153
O3 C4 1.247942
C4 C6 1.440769
C4 C5 1.445160
C5 C7 1.378020
C6 H10 1.084297
C6 C8 1.377400
C7 C9 1.386552
C7 H11 1.082406
C8 C9 1.388643
C8 H12 1.084311

Total SCF energy

Value Units
Total Energy -1226.16587607099427 Eh
Nuclear Repulsion 540.34666914077832 Eh
Electronic Energy -1766.51254423107639 Eh
One Electron Energy -2773.66943939416888 Eh
Two Electron Energy 1007.15689516309260 Eh
Potential Energy -2449.90187961812035 Eh
Kinetic Energy 1223.73600354712607 Eh
Virial Ratio 2.00198561823533

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
-1

Dipole moment SCF

NUC ELEC TOTAL
x -1.061407964 -0.678618438 -1.740026403
y 5.765075294 -6.671405007 -0.906329713
z 0.000153935 -0.000131956 0.000021980
μ [Debye] 4.986801317

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1226.16587607 Eh
Dispersion correction -0.00390901 Eh
Final Single Point Energy -1226.17013342 Eh
Nuclear Repulsion 540.34666914 Eh
Zero point vibrational energy 0.07331397 Eh
Total enthalpy -1226.08831345 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00777425 Eh
Rotational entropy 0.01439135 Eh
Translational entropy 0.01955444 Eh
Final entropy 0.04172004 Eh
Final Gibbs free energy -1226.13003349 Eh

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