GENERAL INFO

Title: /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200642
Program: Orca 5.0.1 - RELEASE
Author: Haack, Alexander
Formula: C12H15N4O2
Calculation type: Geometry optimization
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 1.336239
O1 H14 0.964224
O2 C9 1.196502
N3 C8 1.334528
N3 C6 1.330581
N3 H15 1.032655
C4 C9 1.493604
C4 C5 1.387525
C4 C6 1.376733
C5 C7 1.384075
C5 H10 1.082433
C6 H11 1.079383
C7 C8 1.373501
C7 H12 1.079565
C8 H13 1.080072
C16 C18 1.454754
C16 N17 1.146627
C18 H19 1.088554
C18 H20 1.088513
C18 H21 1.088510
C22 C24 1.452524
C22 N23 1.144575
C24 H27 1.088669
C24 H25 1.088614
C24 H26 1.088607
C28 C30 1.454804
C28 N29 1.146578
C30 H33 1.088563
C30 H32 1.088537
C30 H31 1.088522

Total SCF energy

Value Units
Total Energy -835.62571620 Eh
Nuclear Repulsion 1152.25136347 Eh
Electronic Energy -1987.87707967 Eh
One Electron Energy -3406.21477114 Eh
Two Electron Energy 1418.33769148 Eh
Potential Energy -1667.72904322 Eh
Kinetic Energy 832.10332702 Eh
Virial Ratio 2.00423312
Dispersion correction -0.011371139 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.53521 -3.47659 1.05863
y -8.91171 6.79189 -2.11982
z -3.89333 3.28797 -0.60536
μ [Debye] 6.21612

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -835.6257162 Eh
Final Single Point Energy -835.63712299
Nuclear Repulsion 1152.25136347 Eh
Zero point vibrational energy 0.25849194 Eh
Dispersion correction -0.011371139 Eh

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