GENERAL INFO

Title: NicotinicAcid_MeOH_0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216788
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C6H6NO2
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 C9 1.330370
O1 H14 0.965672
O2 C9 1.192414
N3 C8 1.343139
N3 C6 1.340081
N3 H15 1.011673
C4 C9 1.504206
C4 C5 1.390986
C4 C6 1.375984
C5 C7 1.388087
C5 H10 1.083571
C6 H11 1.080675
C7 C8 1.373340
C7 H12 1.080245
C8 H13 1.080754

Total SCF energy

Value Units
Total Energy -437.26831393 Eh
Nuclear Repulsion 423.14922517 Eh
Electronic Energy -860.41753911 Eh
One Electron Energy -1420.32690373 Eh
Two Electron Energy 559.90936463 Eh
Potential Energy -872.77924016 Eh
Kinetic Energy 435.51092622 Eh
Virial Ratio 2.00403523
Dispersion correction -0.003879441 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -4.76641 2.26229 -2.50411
y -1.01124 -0.26872 -1.27996
z -0.00035 0.00009 -0.00026
μ [Debye] 7.14823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -437.26831393 Eh
Nuclear Repulsion 423.14922517 Eh
Zero point vibrational energy 0.11907545 Eh
Dispersion correction -0.003879441 Eh

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