GENERAL INFO

Title: AZAMETHIPHOS_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285734
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H11ClN2O5PS
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
Cl1 C16 1.708622
S2 P3 2.109392
S2 C12 1.816942
P3 O6 1.566004
P3 O5 1.562372
P3 O8 1.462852
O4 C14 1.376276
O4 C13 1.351272
O5 C18 1.446272
O6 C19 1.438091
O7 C14 1.177185
N9 C12 1.451706
N9 C14 1.414304
N9 C11 1.347599
N10 C17 1.363625
N10 C11 1.321686
N10 H30 1.013567
C11 C13 1.396560
C12 H20 1.089475
C12 H21 1.087785
C13 C15 1.356335
C15 C16 1.413837
C15 H22 1.081275
C16 C17 1.365327
C17 H23 1.078584
C18 H26 1.087983
C18 H25 1.087685
C18 H24 1.084858
C19 H29 1.090357
C19 H27 1.087839
C19 H28 1.085008

Total SCF energy

Value Units
Total Energy -2034.94758023 Eh
Nuclear Repulsion 2045.30369614 Eh
Electronic Energy -4080.25127637 Eh
One Electron Energy -6845.25181828 Eh
Two Electron Energy 2765.00054191 Eh
Potential Energy -4064.56228300 Eh
Kinetic Energy 2029.61470277 Eh
Virial Ratio 2.00262753
Dispersion correction -0.016431524 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -21.21157 21.35189 0.14032
y -3.15781 2.32170 -0.83612
z 0.67092 0.87427 1.54518
μ [Debye] 4.47990

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.94758023 Eh
Final Single Point Energy -2034.96409411
Nuclear Repulsion 2045.30369614 Eh
Zero point vibrational energy 0.21719938 Eh
Dispersion correction -0.016431524 Eh
Total enthalpy -2034.72662841 Eh
Final Gibbs free energy -2034.79353542 Eh

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