GENERAL INFO

Title: /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3m
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200653
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C9H18NO5
Calculation type: Geometry optimization Minimum
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 1.334365
O1 H14 0.964917
O2 C9 1.194333
N3 C8 1.339173
N3 C6 1.336117
N3 H15 1.048066
C4 C9 1.498616
C4 C5 1.391807
C4 C6 1.376663
C5 C7 1.384778
C5 H10 1.083075
C6 H11 1.080484
C7 C8 1.377947
C7 H12 1.080070
C8 H13 1.085392
C16 O20 1.426919
C16 H19 1.091366
C16 H18 1.090113
C16 H17 1.087864
O20 H21 0.980919
C22 O26 1.428069
C22 H25 1.090669
C22 H24 1.090555
C22 H23 1.088307
O26 H27 0.956139
C28 O32 1.421204
C28 H30 1.092240
C28 H31 1.092160
C28 H29 1.087662
O32 H33 0.961189

Total SCF energy

Value Units
Total Energy -784.55059656 Eh
Nuclear Repulsion 1004.70613750 Eh
Electronic Energy -1789.25673406 Eh
One Electron Energy -3048.29602529 Eh
Two Electron Energy 1259.03929122 Eh
Potential Energy -1566.14918953 Eh
Kinetic Energy 781.59859297 Eh
Virial Ratio 2.00377688
Dispersion correction -0.011803936 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -29.63877 28.36590 -1.27288
y 0.29087 0.36227 0.65314
z 1.90747 -1.82985 0.07762
μ [Debye] 3.64181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -784.55059656 Eh
Nuclear Repulsion 1004.7061375 Eh
Zero point vibrational energy 0.27967626 Eh
Dispersion correction -0.011803936 Eh

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