GENERAL INFO

Title: Niacinamide_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285222
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C6H7N2O
Calculation type: Geometry optimization Minimum
Method: ( 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 1.299600
O1 H16 0.963950
N2 C9 1.329213
N2 C6 1.318453
N3 C8 1.302386
N3 H15 1.009862
N3 H14 1.006517
C4 C8 1.454420
C4 C5 1.397993
C4 C6 1.397323
C5 C7 1.376412
C5 H10 1.084558
C6 H11 1.086681
C7 C9 1.392660
C7 H12 1.080724
C9 H13 1.083992

Total SCF energy

Value Units
Total Energy -417.37349617 Eh
Nuclear Repulsion 420.04607366 Eh
Electronic Energy -837.41956983 Eh
One Electron Energy -1385.54594006 Eh
Two Electron Energy 548.12637022 Eh
Potential Energy -832.69487396 Eh
Kinetic Energy 415.32137779 Eh
Virial Ratio 2.00494104
Dispersion correction -0.004385139 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.80055 0.99140 1.79195
y 0.78814 -0.34294 0.44520
z -0.72248 0.45834 -0.26414
μ [Debye] 4.74102

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.37349617 Eh
Nuclear Repulsion 420.04607366 Eh
Zero point vibrational energy 0.13053409 Eh
Dispersion correction -0.004385139 Eh

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