GENERAL INFO

Title: /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200641
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C12H15N4O2
Calculation type: Geometry optimization Minimum
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 1.317160
O1 H14 0.991232
O2 C9 1.199924
N3 C8 1.336437
N3 C6 1.333564
N3 H15 1.034043
C4 C9 1.504265
C4 C5 1.387734
C4 C6 1.377020
C5 C7 1.386155
C5 H10 1.082796
C6 H11 1.079909
C7 C8 1.373790
C7 H12 1.079783
C8 H13 1.080285
C16 C18 1.452030
C16 N17 1.144546
C18 H19 1.088604
C18 H20 1.088598
C18 H21 1.088590
C22 C24 1.452498
C22 N23 1.143635
C24 H25 1.088541
C24 H26 1.088505
C24 H27 1.088480
C28 C30 1.454620
C28 N29 1.146500
C30 H32 1.088546
C30 H31 1.088529
C30 H33 1.088522

Total SCF energy

Value Units
Total Energy -835.63242146 Eh
Nuclear Repulsion 1091.88220446 Eh
Electronic Energy -1927.51462591 Eh
One Electron Energy -3285.88599237 Eh
Two Electron Energy 1358.37136645 Eh
Potential Energy -1667.46444158 Eh
Kinetic Energy 831.83202012 Eh
Virial Ratio 2.00456871
Dispersion correction -0.010044395 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.49134 0.26765 -1.22369
y -4.53129 4.70971 0.17843
z 7.46984 -5.56933 1.90051
μ [Debye] 5.76333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -835.63242146 Eh
Final Single Point Energy -835.64459589
Nuclear Repulsion 1091.88220446 Eh
Zero point vibrational energy 0.25900691 Eh
Dispersion correction -0.010044395 Eh

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