GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3g
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200659
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 1.333542
O1 H14 0.964902
O2 C9 1.194506
N3 C8 1.338265
N3 C6 1.333955
N3 H15 1.057945
C4 C9 1.499096
C4 C5 1.390510
C4 C6 1.378459
C5 C7 1.385789
C5 H10 1.083027
C6 H11 1.080448
C7 C8 1.376955
C7 H12 1.080027
C8 H13 1.084912
C16 O20 1.420301
C16 H19 1.091036
C16 H18 1.090926
C16 H17 1.087779
O20 H21 0.978350
C22 O26 1.423844
C22 H25 1.091485
C22 H24 1.091264
C22 H23 1.088690
O26 H27 0.975534
C28 O32 1.424729
C28 H30 1.090929
C28 H31 1.090919
C28 H29 1.087696
O32 H33 0.956151

Total SCF energy

Value Units
Total Energy -784.55413127 Eh
Nuclear Repulsion 979.57783887 Eh
Electronic Energy -1764.13197014 Eh
One Electron Energy -2998.37120441 Eh
Two Electron Energy 1234.23923427 Eh
Potential Energy -1566.15478705 Eh
Kinetic Energy 781.60065578 Eh
Virial Ratio 2.00377875
Dispersion correction -0.010797434 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 32.21790 -30.69562 1.52228
y 3.86118 -3.68465 0.17654
z 1.19784 -1.36824 -0.17040
μ [Debye] 3.91927

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55413127 Eh
Nuclear Repulsion 979.57783887 Eh
Zero point vibrational energy 0.27931499 Eh
Dispersion correction -0.010797434 Eh

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