GENERAL INFO

Title: Py_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292099
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 C6 1.387570
C1 C2 1.386864
C1 H7 1.081434
C2 C3 1.386751
C2 H8 1.082206
C3 C4 1.387700
C3 H9 1.081452
C4 N5 1.328057
C4 H10 1.084674
N5 C6 1.327978
C6 H11 1.084624

Solvation input

CPCM Dielectric -0.00831399Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
N 1.8600
H 1.3200

Total SCF energy

Value Units
Total Energy -247.74752514 Eh
Nuclear Repulsion 207.15370653 Eh
Electronic Energy -454.90123168 Eh
One Electron Energy -743.75694209 Eh
Two Electron Energy 288.85571042 Eh
Potential Energy -493.61129760 Eh
Kinetic Energy 245.86377246 Eh
Virial Ratio 2.00766177
Dispersion correction -0.005328261 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.27810 0.13525 -0.14285
y 2.15536 -1.04698 1.10838
z 0.28528 -0.13856 0.14672
μ [Debye] 2.86496

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -247.74752514 Eh
Final Single Point Energy -247.73709553
CPCM Dielectric -0.00831399 Eh
Nuclear Repulsion 207.15370653 Eh
Zero point vibrational energy 0.0870694 Eh
Dispersion correction -0.005328261 Eh
Total enthalpy -247.64474362 Eh
Final Gibbs free energy -247.67744436 Eh

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