GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200651
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 1.333843
O1 H14 0.964783
O2 C9 1.195113
N3 C8 1.338106
N3 C6 1.334831
N3 H15 1.053628
C4 C9 1.498577
C4 C5 1.389544
C4 C6 1.380223
C5 C7 1.386784
C5 H10 1.083008
C6 H11 1.082938
C7 C8 1.375099
C7 H12 1.080003
C8 H13 1.081082
C16 O20 1.420123
C16 H18 1.092942
C16 H19 1.091687
C16 H17 1.088789
O20 H21 0.956660
C22 O26 1.421374
C22 H24 1.091227
C22 H25 1.090713
C22 H23 1.088189
O26 H27 0.975386
C28 O32 1.424523
C28 H30 1.090969
C28 H31 1.090639
C28 H29 1.087724
O32 H33 0.956233

Total SCF energy

Value Units
Total Energy -784.55091084 Eh
Nuclear Repulsion 1017.56614794 Eh
Electronic Energy -1802.11705877 Eh
One Electron Energy -3074.59675491 Eh
Two Electron Energy 1272.47969614 Eh
Potential Energy -1565.85049687 Eh
Kinetic Energy 781.29958603 Eh
Virial Ratio 2.00416143
Dispersion correction -0.012703438 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 28.71127 -26.94784 1.76343
y 5.22129 -5.65208 -0.43078
z 0.31717 -0.26291 0.05426
μ [Debye] 4.61616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55091084 Eh
Final Single Point Energy -784.564322
Nuclear Repulsion 1017.56614794 Eh
Zero point vibrational energy 0.27858278 Eh
Dispersion correction -0.012703438 Eh

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