GENERAL INFO

Title: /1-H'+2-H' Pyridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/502944
Program: Orca 6.1.0 - RELEASE
Author: Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula: C5H5N
Calculation type: Geometry optimization Minimum
Method: DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C6 1.335579
N1 C2 1.335541
C2 C8 1.391235
C2 H11 1.086263
C3 C5 1.389543
C3 H4 1.083532
C3 C6 1.391241
C5 C8 1.389558
C5 H7 1.084060
C6 H10 1.086266
C8 H9 1.083525

Total SCF energy

Value Units
Total Energy -248.39088593283887 Eh
Nuclear Repulsion 206.57378851179726 Eh
Electronic Energy -454.96467800083730 Eh
One Electron Energy -742.87402378693969 Eh
Two Electron Energy 287.90934578610239 Eh
Potential Energy -495.66587693711375 Eh
Kinetic Energy 247.27499100427488 Eh
Virial Ratio 2.00451276905939

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.193970771 -1.328549903 0.865420868
y -0.120525733 0.072957289 -0.047568444
z -0.081341152 0.049197799 -0.032143353
μ [Debye] 2.204559932

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -248.39088593 Eh
Dispersion correction -0.01206666 Eh
Final Single Point Energy -248.40320038 Eh
Nuclear Repulsion 206.57378851 Eh
Zero point vibrational energy 0.08834931 Eh
Total enthalpy -248.30959908 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00200466 Eh
Rotational entropy 0.01212775 Eh
Translational entropy 0.01853922 Eh
Final entropy 0.03267164 Eh
Final Gibbs free energy -248.34227071 Eh

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