GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3r
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200648
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 1.334993
O1 H14 0.964762
O2 C9 1.196417
N3 C8 1.338446
N3 C6 1.334708
N3 H15 1.052204
C4 C9 1.497693
C4 C5 1.392369
C4 C6 1.379301
C5 C7 1.388731
C5 H10 1.089404
C6 H11 1.082819
C7 C8 1.374121
C7 H12 1.080145
C8 H13 1.080838
C16 O20 1.422784
C16 H19 1.090777
C16 H18 1.090634
C16 H17 1.087588
O20 H21 0.972075
C22 O26 1.418476
C22 H25 1.092448
C22 H24 1.092411
C22 H23 1.087958
O26 H27 0.957858
C28 O32 1.429610
C28 H31 1.090551
C28 H30 1.090253
C28 H29 1.087605
O32 H33 0.957248

Total SCF energy

Value Units
Total Energy -784.54801244 Eh
Nuclear Repulsion 998.18752417 Eh
Electronic Energy -1782.73553661 Eh
One Electron Energy -3035.67750894 Eh
Two Electron Energy 1252.94197234 Eh
Potential Energy -1566.14512685 Eh
Kinetic Energy 781.59711441 Eh
Virial Ratio 2.00377547
Dispersion correction -0.010956299 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.60537 -7.50860 2.09678
y -3.09029 2.78701 -0.30328
z -1.71784 1.85255 0.13471
μ [Debye] 5.39592

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.54801244 Eh
Nuclear Repulsion 998.18752417 Eh
Zero point vibrational energy 0.27867372 Eh
Dispersion correction -0.010956299 Eh

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