GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200664
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H18NO5
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 1.314757
O1 H14 0.999294
O2 C9 1.203008
N3 C8 1.337593
N3 C6 1.335742
N3 H15 1.051531
C4 C9 1.503558
C4 C5 1.389083
C4 C6 1.378446
C5 C7 1.387339
C5 H10 1.082980
C6 H11 1.083142
C7 C8 1.375372
C7 H12 1.080090
C8 H13 1.080704
C16 O20 1.429783
C16 H19 1.090437
C16 H18 1.090402
C16 H17 1.087529
O20 H21 0.957312
C22 O26 1.422624
C22 H25 1.090741
C22 H24 1.090709
C22 H23 1.087584
O26 H27 0.971213
C28 O32 1.423021
C28 H30 1.090698
C28 H31 1.090633
C28 H29 1.087033
O32 H33 0.958395

Total SCF energy

Value Units
Total Energy -784.55858417 Eh
Nuclear Repulsion 1002.62973547 Eh
Electronic Energy -1787.18831964 Eh
One Electron Energy -3044.72122774 Eh
Two Electron Energy 1257.53290809 Eh
Potential Energy -1566.15969281 Eh
Kinetic Energy 781.60110864 Eh
Virial Ratio 2.00378387
Dispersion correction -0.010764790 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.02102 4.37030 -1.65072
y 15.55191 -15.33065 0.22126
z 0.45506 -0.55564 -0.10057
μ [Debye] 4.24104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55858417 Eh
Final Single Point Energy -784.57266378
Nuclear Repulsion 1002.62973547 Eh
Zero point vibrational energy 0.27913176 Eh
Dispersion correction -0.010764790 Eh

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