GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3q
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200649
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 1.332694
O1 H14 0.964844
O2 C9 1.196927
N3 C8 1.339493
N3 C6 1.333560
N3 H15 1.052245
C4 C9 1.498537
C4 C5 1.392424
C4 C6 1.379329
C5 C7 1.388541
C5 H10 1.089183
C6 H11 1.080312
C7 C8 1.374213
C7 H12 1.080121
C8 H13 1.083057
C16 O20 1.422682
C16 H19 1.090792
C16 H18 1.090706
C16 H17 1.087594
O20 H21 0.972319
C22 O26 1.430558
C22 H24 1.090415
C22 H25 1.090324
C22 H23 1.087528
O26 H27 0.957523
C28 O32 1.417990
C28 H30 1.092487
C28 H31 1.092482
C28 H29 1.087965
O32 H33 0.958479

Total SCF energy

Value Units
Total Energy -784.54839678 Eh
Nuclear Repulsion 981.51871070 Eh
Electronic Energy -1766.06710747 Eh
One Electron Energy -3002.40918013 Eh
Two Electron Energy 1236.34207266 Eh
Potential Energy -1566.14571784 Eh
Kinetic Energy 781.59732106 Eh
Virial Ratio 2.00377570
Dispersion correction -0.010656402 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.56714 12.05719 -2.50995
y -9.24902 9.03401 -0.21502
z -0.66682 0.81118 0.14437
μ [Debye] 6.41366

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.54839678 Eh
Final Single Point Energy -784.56224915
Nuclear Repulsion 981.5187107 Eh
Zero point vibrational energy 0.27880157 Eh
Dispersion correction -0.010656402 Eh

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