GENERAL INFO

Title: Niacinamide_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285225
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 1.204614
N2 C6 1.343796
N2 C9 1.340394
N2 H16 1.011364
N3 C8 1.351353
N3 H15 1.007029
N3 H14 1.003332
C4 C8 1.516560
C4 C5 1.394402
C4 C6 1.374017
C5 C7 1.386049
C5 H10 1.083369
C6 H11 1.081291
C7 C9 1.374943
C7 H12 1.080285
C9 H13 1.080702

Total SCF energy

Value Units
Total Energy -417.39235941 Eh
Nuclear Repulsion 419.24627162 Eh
Electronic Energy -836.63863103 Eh
One Electron Energy -1384.30384976 Eh
Two Electron Energy 547.66521873 Eh
Potential Energy -832.73162012 Eh
Kinetic Energy 415.33926072 Eh
Virial Ratio 2.00494318
Dispersion correction -0.004350126 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.63157 -0.19324 2.43833
y -2.56838 0.68788 -1.88049
z 1.18982 -0.58932 0.60050
μ [Debye] 7.97425

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.39235941 Eh
Final Single Point Energy -417.39804457
Nuclear Repulsion 419.24627162 Eh
Zero point vibrational energy 0.13110054 Eh
Dispersion correction -0.004350126 Eh
Total enthalpy -417.25849409 Eh
Final Gibbs free energy -417.29891693 Eh

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