GENERAL INFO

Title: /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200643
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 1.316425
O1 H14 0.991974
O2 C9 1.199691
N3 C8 1.337374
N3 C6 1.334966
N3 H15 1.026897
C4 C9 1.505710
C4 C5 1.389019
C4 C6 1.377950
C5 C7 1.386813
C5 H10 1.083004
C6 H11 1.079488
C7 C8 1.375289
C7 H12 1.079969
C8 H13 1.079704
C16 C18 1.453522
C16 N17 1.145702
C18 H20 1.088547
C18 H21 1.088539
C18 H19 1.088530
C22 C24 1.452458
C22 N23 1.143637
C24 H27 1.088514
C24 H25 1.088509
C24 H26 1.088450
C28 C30 1.453381
C28 N29 1.145459
C30 H32 1.088589
C30 H33 1.088575
C30 H31 1.088544

Total SCF energy

Value Units
Total Energy -835.61924137 Eh
Nuclear Repulsion 1094.54270165 Eh
Electronic Energy -1930.16194303 Eh
One Electron Energy -3291.34975533 Eh
Two Electron Energy 1361.18781230 Eh
Potential Energy -1666.81419069 Eh
Kinetic Energy 831.19494931 Eh
Virial Ratio 2.00532281
Dispersion correction -0.009590311 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.64260 -5.47064 2.17196
y -9.18189 8.00075 -1.18114
z -0.70135 0.56689 -0.13447
μ [Debye] 6.29350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -835.61924137 Eh
Final Single Point Energy -835.64607136
Nuclear Repulsion 1094.54270165 Eh
Zero point vibrational energy 0.25914197 Eh
Dispersion correction -0.009590311 Eh

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