GENERAL INFO

Title: Niacinamide_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285224
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 1.207752
N2 C9 1.344674
N2 C6 1.335396
N2 H16 1.011857
N3 C8 1.345230
N3 H15 1.006397
N3 H14 1.002136
C4 C8 1.518284
C4 C5 1.388234
C4 C6 1.380330
C5 C7 1.391783
C5 H10 1.082928
C6 H11 1.081994
C7 C9 1.370979
C7 H12 1.080235
C9 H13 1.080411

Total SCF energy

Value Units
Total Energy -417.39479642 Eh
Nuclear Repulsion 419.50102712 Eh
Electronic Energy -836.89582354 Eh
One Electron Energy -1384.80512343 Eh
Two Electron Energy 547.90929988 Eh
Potential Energy -832.73262590 Eh
Kinetic Energy 415.33782948 Eh
Virial Ratio 2.00495252
Dispersion correction -0.004264095 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -2.54308 0.13813 -2.40495
y 2.85721 -2.05747 0.79974
z 0.69963 -0.20158 0.49805
μ [Debye] 6.56524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -417.39479642 Eh
Nuclear Repulsion 419.50102712 Eh
Zero point vibrational energy 0.13104911 Eh
Dispersion correction -0.004264095 Eh

Report data Creative Commons License
This HTML file Creative Commons License