GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3j
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200656
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 1.314179
O1 H14 0.999656
O2 C9 1.202582
N3 C8 1.341012
N3 C6 1.336215
N3 H15 1.039384
C4 C9 1.504457
C4 C5 1.389470
C4 C6 1.377811
C5 C7 1.388487
C5 H10 1.082957
C6 H11 1.080520
C7 C8 1.373621
C7 H12 1.080865
C8 H13 1.080822
C16 O20 1.430982
C16 H19 1.089845
C16 H18 1.089792
C16 H17 1.087387
O20 H21 0.956939
C22 O26 1.422110
C22 H24 1.092034
C22 H25 1.092004
C22 H23 1.088301
O26 H27 0.956377
C28 O32 1.423248
C28 H30 1.090674
C28 H31 1.090661
C28 H29 1.086958
O32 H33 0.957927

Total SCF energy

Value Units
Total Energy -784.55223787 Eh
Nuclear Repulsion 969.79002900 Eh
Electronic Energy -1754.34226687 Eh
One Electron Energy -2979.66702035 Eh
Two Electron Energy 1225.32475348 Eh
Potential Energy -1566.16363809 Eh
Kinetic Energy 781.61140022 Eh
Virial Ratio 2.00376253
Dispersion correction -0.009856924 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.62183 -0.27121 2.35062
y 0.48122 0.43361 0.91483
z 3.68856 -3.96875 -0.28019
μ [Debye] 6.45077

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55223787 Eh
Nuclear Repulsion 969.790029 Eh
Zero point vibrational energy 0.27835098 Eh
Dispersion correction -0.009856924 Eh

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