GENERAL INFO

Title: pyridine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315259
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H5N
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C6 1.387440
C1 C2 1.385650
C1 H7 1.081401
C2 C3 1.385578
C2 H8 1.082212
C3 C4 1.387504
C3 H9 1.081361
C4 N5 1.325119
C4 H10 1.084526
N5 C6 1.325044
C6 H11 1.084534

Total SCF energy

Value Units
Total Energy -247.57217756 Eh
Nuclear Repulsion 207.35309430 Eh
Electronic Energy -454.92527186 Eh
One Electron Energy -743.89613126 Eh
Two Electron Energy 288.97085939 Eh
Potential Energy -494.47874588 Eh
Kinetic Energy 246.90656832 Eh
Virial Ratio 2.00269579
MP2 Energy -248.08709149 Eh
Dispersion correction -0.006627020 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.12124 -0.07143 0.04980
y 2.18006 -1.28604 0.89401
z -0.04489 0.02649 -0.01841
μ [Debye] 2.27641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -247.57217756 Eh
Final Single Point Energy -248.09371851
Nuclear Repulsion 207.3530943 Eh
MP2 Energy -248.08709149 Eh
Dispersion correction -0.006627020 Eh

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