GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3k
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200655
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 1.333287
O1 H14 0.964902
O2 C9 1.194626
N3 C8 1.337495
N3 C6 1.334015
N3 H15 1.068085
C4 C9 1.499075
C4 C5 1.390145
C4 C6 1.378781
C5 C7 1.385806
C5 H10 1.083027
C6 H11 1.080698
C7 C8 1.377114
C7 H12 1.080067
C8 H13 1.084569
C16 O20 1.420576
C16 H19 1.091698
C16 H18 1.091578
C16 H17 1.087510
O20 H21 0.967436
C22 O26 1.430003
C22 H25 1.090819
C22 H24 1.090500
C22 H23 1.087634
O26 H27 0.957639
C28 O32 1.421657
C28 H30 1.090950
C28 H31 1.090473
C28 H29 1.088370
O32 H33 0.981589

Total SCF energy

Value Units
Total Energy -784.55317999 Eh
Nuclear Repulsion 995.38694864 Eh
Electronic Energy -1779.94012863 Eh
One Electron Energy -3029.73858258 Eh
Two Electron Energy 1249.79845395 Eh
Potential Energy -1566.15626330 Eh
Kinetic Energy 781.60308331 Eh
Virial Ratio 2.00377442
Dispersion correction -0.011358124 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 30.36588 -28.89100 1.47488
y 1.37656 -1.87148 -0.49492
z -0.70397 0.03478 -0.66919
μ [Debye] 4.30462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55317999 Eh
Nuclear Repulsion 995.38694864 Eh
Zero point vibrational energy 0.27937674 Eh
Dispersion correction -0.011358124 Eh

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