GENERAL INFO

Title: Azamethiphos_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387635
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 1.722471
S2 P3 2.107978
S2 C12 1.829379
P3 O5 1.586192
P3 O8 1.467605
P3 O6 1.602679
O4 C13 1.353755
O4 C14 1.374319
O5 C18 1.419640
O6 C19 1.423217
O7 C14 1.188186
N9 C11 1.375599
N9 C14 1.379818
N9 C12 1.427934
N10 C11 1.300205
N10 C17 1.334809
C11 C13 1.388776
C12 H20 1.086744
C12 H21 1.088390
C13 C15 1.366671
C15 H22 1.080865
C15 C16 1.400441
C16 C17 1.387230
C17 H23 1.081979
C18 H25 1.090505
C18 H26 1.091714
C18 H24 1.087060
C19 H27 1.087243
C19 H28 1.089617
C19 H29 1.091657

Total SCF energy

Value Units
Total Energy -2034.58393029 Eh
Nuclear Repulsion 1969.27310304 Eh
Electronic Energy -4003.85703333 Eh
One Electron Energy -6715.99913086 Eh
Two Electron Energy 2712.14209752 Eh
Potential Energy -4063.82560109 Eh
Kinetic Energy 2029.24167080 Eh
Virial Ratio 2.00263264
Dispersion correction -0.014534672 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.73215 -18.44501 0.28714
y 5.98789 -5.69248 0.29541
z 1.51805 -0.52365 0.99440
μ [Debye] 2.73588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58393029 Eh
Final Single Point Energy -2034.59846496
Nuclear Repulsion 1969.27310304 Eh
Dispersion correction -0.014534672 Eh

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