GENERAL INFO

Title: /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200645
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C10H12N3O2
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 1.314675
O1 H14 0.994936
O2 C9 1.198932
N3 C8 1.338651
N3 C6 1.336024
N3 H15 1.038851
C4 C9 1.507990
C4 C5 1.388953
C4 C6 1.377755
C5 C7 1.387661
C5 H10 1.083165
C6 H11 1.080528
C7 C8 1.374633
C7 H12 1.080070
C8 H13 1.080727
C16 C18 1.451463
C16 N17 1.144656
C18 H21 1.088663
C18 H19 1.088608
C18 H20 1.088563
C22 C24 1.452252
C22 N23 1.143503
C24 H26 1.088523
C24 H27 1.088510
C24 H25 1.088469

Total SCF energy

Value Units
Total Energy -702.85641028 Eh
Nuclear Repulsion 826.49128924 Eh
Electronic Energy -1529.34769952 Eh
One Electron Energy -2578.90980264 Eh
Two Electron Energy 1049.56210312 Eh
Potential Energy -1402.77602412 Eh
Kinetic Energy 699.91961385 Eh
Virial Ratio 2.00419591
Dispersion correction -0.007127978 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.54087 2.84922 -2.69165
y -5.48498 5.53231 0.04733
z 0.40053 -0.44097 -0.04044
μ [Debye] 6.84346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -702.85641028 Eh
Nuclear Repulsion 826.49128924 Eh
Zero point vibrational energy 0.21241415 Eh
Dispersion correction -0.007127978 Eh

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