GENERAL INFO

Title: NicotinicAcid_MeOH_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216786
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C8H14NO4
Calculation type: Geometry optimization
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 C9 1.311852
O1 H14 1.002154
O2 C9 1.200912
N3 C8 1.339355
N3 C6 1.336560
N3 H15 1.042043
C4 C9 1.507002
C4 C5 1.389333
C4 C6 1.377545
C5 C7 1.387679
C5 H10 1.083171
C6 H11 1.080580
C7 C8 1.374596
C7 H12 1.080121
C8 H13 1.080839
C16 O20 1.429187
C16 H19 1.090311
C16 H18 1.090309
C16 H17 1.086574
O20 H21 0.955707
C22 O26 1.431913
C22 H25 1.089687
C22 H24 1.089630
C22 H23 1.087395
O26 H27 0.957042

Total SCF energy

Value Units
Total Energy -668.80269084 Eh
Nuclear Repulsion 774.93780663 Eh
Electronic Energy -1443.74049747 Eh
One Electron Energy -2434.75834815 Eh
Two Electron Energy 991.01785068 Eh
Potential Energy -1334.84783018 Eh
Kinetic Energy 666.04513934 Eh
Virial Ratio 2.00414019
Dispersion correction -0.008018458 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.54336 -0.79036 2.75300
y 7.12059 -6.58515 0.53544
z -1.27289 1.55215 0.27926
μ [Debye] 7.16395

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.80269084 Eh
Final Single Point Energy -668.81072838
Nuclear Repulsion 774.93780663 Eh
Zero point vibrational energy 0.22526571 Eh
Dispersion correction -0.008018458 Eh
Total enthalpy -668.56846111 Eh
Final Gibbs free energy -668.62878371 Eh

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