GENERAL INFO

Title: Azamethiphos_CONF17_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387636
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10ClN2O5PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C16 1.722389
S2 C12 1.830050
S2 P3 2.107256
P3 O8 1.468150
P3 O6 1.585869
P3 O5 1.602644
O4 C14 1.374240
O4 C13 1.353741
O5 C18 1.423538
O6 C19 1.418175
O7 C14 1.188260
N9 C14 1.379692
N9 C11 1.375881
N9 C12 1.428344
N10 C17 1.334618
N10 C11 1.300331
C11 C13 1.388501
C12 H20 1.088732
C12 H21 1.087111
C13 C15 1.366571
C15 C16 1.400693
C15 H22 1.080440
C16 C17 1.386822
C17 H23 1.082067
C18 H24 1.087257
C18 H25 1.091908
C18 H26 1.090012
C19 H29 1.090465
C19 H28 1.091833
C19 H27 1.087227

Total SCF energy

Value Units
Total Energy -2034.58366013 Eh
Nuclear Repulsion 1973.26633948 Eh
Electronic Energy -4007.84999961 Eh
One Electron Energy -6723.95809453 Eh
Two Electron Energy 2716.10809491 Eh
Potential Energy -4063.82188365 Eh
Kinetic Energy 2029.23822352 Eh
Virial Ratio 2.00263421
Dispersion correction -0.014732683 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.85648 -18.58977 0.26670
y 4.05758 -3.24529 0.81229
z 1.02761 -1.67809 -0.65048
μ [Debye] 2.73060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58366013 Eh
Final Single Point Energy -2034.59839281
Nuclear Repulsion 1973.26633948 Eh
Dispersion correction -0.014732683 Eh

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