GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200663
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 1.312895
O1 H14 1.000024
O2 C9 1.201559
N3 C8 1.339055
N3 C6 1.336339
N3 H15 1.027985
C4 C9 1.505508
C4 C5 1.389448
C4 C6 1.377712
C5 C7 1.387218
C5 H10 1.083072
C6 H11 1.079850
C7 C8 1.375094
C7 H12 1.080051
C8 H13 1.080249
C16 O20 1.424888
C16 H18 1.091491
C16 H19 1.090874
C16 H17 1.088005
O20 H21 0.956645
C22 O26 1.425130
C22 H24 1.091436
C22 H25 1.090939
C22 H23 1.088104
O26 H27 0.956649
C28 O32 1.428860
C28 H31 1.090450
C28 H30 1.090421
C28 H29 1.086560
O32 H33 0.955617

Total SCF energy

Value Units
Total Energy -784.55332668 Eh
Nuclear Repulsion 1001.57572779 Eh
Electronic Energy -1786.12905447 Eh
One Electron Energy -3042.93719533 Eh
Two Electron Energy 1256.80814086 Eh
Potential Energy -1566.15892002 Eh
Kinetic Energy 781.60559334 Eh
Virial Ratio 2.00377138
Dispersion correction -0.012106312 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.39353 -8.13299 2.26054
y 9.70878 -9.10980 0.59898
z 0.40647 -0.39786 0.00861
μ [Debye] 5.94416

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55332668 Eh
Final Single Point Energy -784.56802088
Nuclear Repulsion 1001.57572779 Eh
Zero point vibrational energy 0.27849935 Eh
Dispersion correction -0.012106312 Eh

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