GENERAL INFO

Title: /case_studies/ir_borylation/minima chlorobenzene_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472835
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C6H5Cl
Calculation type: Geometry optimization Minimum
Method: DFT ( B97-D3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C2 1.757173
C2 C3 1.403893
C2 C7 1.403890
C3 H8 1.096609
C3 C4 1.404207
C4 C5 1.404786
C4 H9 1.098547
C5 C6 1.404791
C5 H12 1.098047
C6 H11 1.098556
C6 C7 1.404213
C7 H10 1.096605

Solvation input

CPCM Dielectric -0.00364911Eh

Parameters:
Epsilon 7.2500
Refrac 1.4070
Epsilon function type CPCM

Radii (Å):
Cl 2.1000
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -691.36924667 Eh
Nuclear Repulsion 313.93703405 Eh
Electronic Energy -1005.30628072 Eh
One Electron Energy -1569.40124520 Eh
Two Electron Energy 564.09496448 Eh
Potential Energy -1379.83742218 Eh
Kinetic Energy 688.46817551 Eh
Virial Ratio 2.00421381

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.31526 8.57473 -0.74053
y -1.11632 1.02774 -0.08858
z -2.77299 2.55276 -0.22023
μ [Debye] 1.97662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -691.36924667 Eh
Dispersion correction -0.03563418 Eh
Final Single Point Energy -691.40619177 Eh
CPCM Dielectric -0.00364911 Eh
Nuclear Repulsion 313.93703405 Eh
Zero point vibrational energy 0.08906736 Eh
Total enthalpy -691.30835919 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00655871 Eh
Rotational entropy 0.01594739 Eh
Translational entropy 0.02302423 Eh
Final entropy 0.04553033 Eh
Final Gibbs free energy -691.35388952 Eh

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