GENERAL INFO

Title: Niacinamide_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285223
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H7N2O
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
O1 C8 1.298708
O1 H16 0.964330
N2 C9 1.328929
N2 C6 1.318840
N3 C8 1.302946
N3 H15 1.009819
N3 H14 1.006150
C4 C8 1.454751
C4 C5 1.397720
C4 C6 1.397387
C5 C7 1.376095
C5 H10 1.083601
C6 H11 1.087768
C7 C9 1.393001
C7 H12 1.080756
C9 H13 1.084000

Total SCF energy

Value Units
Total Energy -417.37334992 Eh
Nuclear Repulsion 420.08626952 Eh
Electronic Energy -837.45961944 Eh
One Electron Energy -1385.61951052 Eh
Two Electron Energy 548.15989108 Eh
Potential Energy -832.69391834 Eh
Kinetic Energy 415.32056842 Eh
Virial Ratio 2.00494264
Dispersion correction -0.004380331 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.83198 -0.96845 -1.80043
y 2.92642 -1.73452 1.19190
z -0.00269 0.07179 0.06910
μ [Debye] 5.49108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.37334992 Eh
Final Single Point Energy -417.37911641
Nuclear Repulsion 420.08626952 Eh
Zero point vibrational energy 0.13052816 Eh
Dispersion correction -0.004380331 Eh
Total enthalpy -417.24026491 Eh
Final Gibbs free energy -417.28043186 Eh

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