GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200671
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C8H14NO4
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 1.333288
O1 H14 0.965008
O2 C9 1.194163
N3 C8 1.337511
N3 C6 1.334549
N3 H15 1.063727
C4 C9 1.499921
C4 C5 1.390124
C4 C6 1.378823
C5 C7 1.386452
C5 H10 1.083086
C6 H11 1.080704
C7 C8 1.375962
C7 H12 1.080106
C8 H13 1.081104
C16 O20 1.423888
C16 H19 1.090583
C16 H18 1.090434
C16 H17 1.088677
O20 H21 0.979056
C22 O26 1.426838
C22 H24 1.090551
C22 H25 1.090530
C22 H23 1.087528
O26 H27 0.956220

Total SCF energy

Value Units
Total Energy -668.79735381 Eh
Nuclear Repulsion 767.36660067 Eh
Electronic Energy -1436.16395447 Eh
One Electron Energy -2418.88029543 Eh
Two Electron Energy 982.71634096 Eh
Potential Energy -1335.09876722 Eh
Kinetic Energy 666.30141341 Eh
Virial Ratio 2.00374596
Dispersion correction -0.007981228 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -24.40190 22.64376 -1.75814
y -0.74301 -0.06364 -0.80664
z 1.69669 -1.88367 -0.18698
μ [Debye] 4.93965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -668.79735381 Eh
Nuclear Repulsion 767.36660067 Eh
Zero point vibrational energy 0.22543315 Eh
Dispersion correction -0.007981228 Eh

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