GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3h
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200658
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H18NO5
Calculation type: Geometry optimization
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 1.336102
O1 H14 0.964809
O2 C9 1.194612
N3 C8 1.336891
N3 C6 1.335446
N3 H15 1.058091
C4 C9 1.497743
C4 C5 1.389927
C4 C6 1.379390
C5 C7 1.386606
C5 H10 1.082993
C6 H11 1.085325
C7 C8 1.375847
C7 H12 1.080049
C8 H13 1.080858
C16 O20 1.420559
C16 H18 1.091067
C16 H19 1.090748
C16 H17 1.087778
O20 H21 0.977334
C22 O26 1.423073
C22 H25 1.091429
C22 H24 1.091322
C22 H23 1.088590
O26 H27 0.975219
C28 O32 1.423506
C28 H30 1.091092
C28 H31 1.090964
C28 H29 1.088139
O32 H33 0.956172

Total SCF energy

Value Units
Total Energy -784.55343227 Eh
Nuclear Repulsion 1016.06413715 Eh
Electronic Energy -1800.61756941 Eh
One Electron Energy -3071.20021394 Eh
Two Electron Energy 1270.58264453 Eh
Potential Energy -1566.15272952 Eh
Kinetic Energy 781.59929725 Eh
Virial Ratio 2.00377960
Dispersion correction -0.011517710 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 21.71669 -21.22713 0.48956
y -6.05808 4.97876 -1.07932
z -0.18877 0.65723 0.46846
μ [Debye] 3.23924

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55343227 Eh
Nuclear Repulsion 1016.06413715 Eh
Zero point vibrational energy 0.27935643 Eh
Dispersion correction -0.011517710 Eh

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