GENERAL INFO

Title: /case_studies/ir_borylation/minima chlorobenzene_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472855
Program: Orca 5.0.4 - RELEASE
Author: Maiti, Shoubhik
Formula: C6H5Cl
Calculation type: Single point
Method:

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 -0.00544482Eh

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 -690.91810781 Eh
Nuclear Repulsion 313.00932326 Eh
Electronic Energy -1003.92743106 Eh
One Electron Energy -1567.34683842 Eh
Two Electron Energy 563.41940735 Eh
Potential Energy -1380.37209459 Eh
Kinetic Energy 689.45398678 Eh
Virial Ratio 2.00212359
MP2 Energy -691.44469182 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.31526 8.40529 -0.90997
y -1.11632 1.00755 -0.10877
z -2.77299 2.50233 -0.27066
μ [Debye] 2.42890

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -690.91810781 Eh
Final Single Point Energy -691.44469182 Eh
CPCM Dielectric -0.00544482 Eh
Nuclear Repulsion 313.00932326 Eh
MP2 Energy -691.44469182 Eh

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