GENERAL INFO

Title: 345_TRIBROMOPYRIDINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286201
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C5H3Br3N
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 C2 1.376507
C1 N9 1.337690
C1 H7 1.080091
C2 Br10 1.860345
C2 C3 1.406447
C3 Br11 1.844822
C3 C4 1.406446
C4 Br12 1.860346
C4 C5 1.376507
C5 N9 1.337688
C5 H8 1.080091
H6 N9 1.011555

Total SCF energy

Value Units
Total Energy -7969.48751923 Eh
Nuclear Repulsion 1378.95340454 Eh
Electronic Energy -9348.44092378 Eh
One Electron Energy -13805.93727039 Eh
Two Electron Energy 4457.49634661 Eh
Potential Energy -15926.79889894 Eh
Kinetic Energy 7957.31137970 Eh
Virial Ratio 2.00153018
Dispersion correction -0.004486714 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.00023 -0.00019 0.00003
y 23.78181 -20.32821 3.45361
z 0.00018 -0.00015 0.00004
μ [Debye] 8.77837

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -7969.48751923 Eh
Final Single Point Energy -7969.49285352
Nuclear Repulsion 1378.95340454 Eh
Zero point vibrational energy 0.07296575 Eh
Dispersion correction -0.004486714 Eh
Total enthalpy -7969.41049934 Eh
Final Gibbs free energy -7969.45551098 Eh

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