GENERAL INFO

Title: PYRIMETHAMINE_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285813
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 1.343558
C1 N28 1.342740
C1 N18 1.334653
C2 C21 1.497541
C2 C3 1.421165
C2 N28 1.316615
C3 C5 1.487252
C3 C4 1.368838
C4 N15 1.487034
C4 N29 1.306493
C5 C6 1.394774
C5 C7 1.394664
C6 C8 1.385928
C6 H9 1.084233
C7 C10 1.383854
C7 H11 1.083451
C8 C12 1.386829
C8 H13 1.081278
C10 C12 1.388511
C10 H14 1.081294
C12 Cl30 1.719311
N15 H31 1.024371
N15 H17 1.020412
N15 H16 1.020203
N18 H20 1.002842
N18 H19 1.002033
C21 C24 1.531937
C21 H22 1.090102
C21 H23 1.088680
C24 H26 1.090925
C24 H25 1.089685
C24 H27 1.088474

Total SCF energy

Value Units
Total Energy -1144.77587068 Eh
Nuclear Repulsion 1267.91706437 Eh
Electronic Energy -2412.69293504 Eh
One Electron Energy -4063.16682661 Eh
Two Electron Energy 1650.47389157 Eh
Potential Energy -2285.29648843 Eh
Kinetic Energy 1140.52061775 Eh
Virial Ratio 2.00373097
Dispersion correction -0.014319232 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 17.48393 -15.20018 2.28375
y 4.93392 -7.60077 -2.66684
z -2.43292 2.19465 -0.23827
μ [Debye] 8.94494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1144.77587068 Eh
Final Single Point Energy -1144.79250483
Nuclear Repulsion 1267.91706437 Eh
Zero point vibrational energy 0.25501568 Eh
Dispersion correction -0.014319232 Eh
Total enthalpy -1144.52049645 Eh
Final Gibbs free energy -1144.57973571 Eh

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