GENERAL INFO

Title: Py_MeCN_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292038
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C5H5N
Calculation type: Single point Minimum
Method: DFT ( PBEh-3c )

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 C2 1.387570
C1 C6 1.386902
C1 H7 1.081433
C2 N3 1.328434
C2 H8 1.084660
N3 C4 1.328257
C4 C5 1.387649
C4 H9 1.084662
C5 C6 1.386996
C5 H10 1.081484
C6 H11 1.082261

Solvation input

CPCM Dielectric -0.00937066Eh

Parameters:
Epsilon 36.6000
Refrac 1.3440
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -247.74829303 Eh
Nuclear Repulsion 207.13155635 Eh
Electronic Energy -454.87984938 Eh
One Electron Energy -743.73406824 Eh
Two Electron Energy 288.85421886 Eh
Potential Energy -493.60993812 Eh
Kinetic Energy 245.86164509 Eh
Virial Ratio 2.00767362
Dispersion correction -0.005328166 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.10288 0.04829 -0.05459
y 2.17828 -1.02709 1.15120
z 0.22694 -0.10669 0.12025
μ [Debye] 2.94530

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -247.74829303 Eh
Final Single Point Energy -247.73786752
CPCM Dielectric -0.00937066 Eh
Nuclear Repulsion 207.13155635 Eh
Zero point vibrational energy 0.08705632 Eh
Dispersion correction -0.005328166 Eh
Total enthalpy -247.64552685 Eh
Final Gibbs free energy -247.67823089 Eh

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