GENERAL INFO

Title: /1-H'+2-H'/THF pyridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/502956
Program: Orca 6.1.1 - 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 1.338795
N1 C2 1.338767
C2 C8 1.390964
C2 H11 1.085981
C3 C5 1.390459
C3 H4 1.083322
C3 C6 1.390972
C5 C8 1.390479
C5 H7 1.083917
C6 H10 1.085988
C8 H9 1.083311

Solvation input

CPCM Dielectric -0.00753214475000Eh

Parameters:
Epsilon 7.5650
Refrac 1.4050
Epsilon function type CPCM

Radii (Å):
N 1.8600
C 2.0400
H 1.3200

Total SCF energy

Value Units
Total Energy -248.39717281378330 Eh
Nuclear Repulsion 206.57378851179726 Eh
Electronic Energy -454.96343307395966 Eh
One Electron Energy -743.01585262552362 Eh
Two Electron Energy 288.05241955156396 Eh
Potential Energy -495.68035698383699 Eh
Kinetic Energy 247.28318417005366 Eh
Virial Ratio 2.00450491062491

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 2.198246327 -1.020562292 1.177684035
y -0.120872986 0.056072183 -0.064800803
z -0.081706250 0.037775198 -0.043931051
μ [Debye] 3.000041839

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -248.39717281 Eh
Dispersion correction -0.01206146 Eh
Final Single Point Energy -248.40944417 Eh
CPCM Dielectric -0.00753214 Eh
Nuclear Repulsion 206.57378851 Eh
Zero point vibrational energy 0.08839929 Eh
Total enthalpy -248.31579621 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.00199981 Eh
Rotational entropy 0.01213019 Eh
Translational entropy 0.01853922 Eh
Final entropy 0.03266922 Eh
Final Gibbs free energy -248.34846543 Eh

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