GENERAL INFO

Title: pyridine-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315258
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 2
Charge 1

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 -247.24411183 Eh
Nuclear Repulsion 207.35309430 Eh
Electronic Energy -454.59720614 Eh
One Electron Energy -733.91495161 Eh
Two Electron Energy 279.31774548 Eh
Potential Energy -494.06756258 Eh
Kinetic Energy 246.82345075 Eh
Virial Ratio 2.00170430
MP2 Energy -247.72550072 Eh
Dispersion correction -0.006627020 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.12124 -0.06503 0.05620
y 2.18006 -1.16799 1.01207
z -0.04489 0.02402 -0.02087
μ [Debye] 2.57699

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -247.24411183 Eh
Final Single Point Energy -247.73212774
Nuclear Repulsion 207.3530943 Eh
<S^2> 0.815 (expected value: 0.75)
MP2 Energy -247.72550072 Eh
Dispersion correction -0.006627020 Eh

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