GENERAL INFO

Title: PYRIMETHAMINE_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285814
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C12H14ClN4
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
C1 N29 1.367894
C1 N18 1.335507
C1 N28 1.304306
C2 C21 1.494760
C2 C3 1.392843
C2 N28 1.344279
C3 C5 1.488479
C3 C4 1.394542
C4 N29 1.362016
C4 N15 1.332704
C5 C7 1.393085
C5 C6 1.392643
C6 C8 1.384710
C6 H9 1.083385
C7 C10 1.384418
C7 H11 1.083409
C8 C12 1.387099
C8 H13 1.081196
C10 C12 1.387465
C10 H14 1.081209
C12 Cl30 1.721199
N15 H17 1.005925
N15 H16 1.003006
N18 H20 1.004638
N18 H19 1.002089
C21 C24 1.532721
C21 H23 1.089921
C21 H22 1.088583
C24 H26 1.090527
C24 H25 1.089459
C24 H27 1.088304
N29 H31 1.007854

Total SCF energy

Value Units
Total Energy -1144.80635913 Eh
Nuclear Repulsion 1268.10935914 Eh
Electronic Energy -2412.91571827 Eh
One Electron Energy -4063.47055208 Eh
Two Electron Energy 1650.55483381 Eh
Potential Energy -2285.34747759 Eh
Kinetic Energy 1140.54111846 Eh
Virial Ratio 2.00373966
Dispersion correction -0.014142751 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 20.14312 -15.73533 4.40779
y 5.40249 -7.64909 -2.24659
z -1.62650 1.19790 -0.42860
μ [Debye] 12.62215

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1144.80635913 Eh
Final Single Point Energy -1144.8227768
Nuclear Repulsion 1268.10935914 Eh
Zero point vibrational energy 0.25359986 Eh
Dispersion correction -0.014142751 Eh
Total enthalpy -1144.55199524 Eh
Final Gibbs free energy -1144.61134251 Eh

Report data Creative Commons License
This HTML file Creative Commons License