GENERAL INFO

Title: Azamethiphos_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387605
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 1.723593
S2 P3 2.080508
S2 C12 1.839849
P3 O5 1.597321
P3 O6 1.588607
P3 O8 1.476843
O4 C14 1.365183
O4 C13 1.351544
O5 C18 1.427098
O6 C19 1.430294
O7 C14 1.190122
N9 C11 1.377040
N9 C14 1.383944
N9 C12 1.422810
N10 C17 1.335965
N10 C11 1.301298
C11 C13 1.389497
C12 H21 1.086986
C12 H20 1.088761
C13 C15 1.365450
C15 H22 1.080574
C15 C16 1.400013
C16 C17 1.385715
C17 H23 1.082298
C18 H24 1.086905
C18 H25 1.091898
C18 H26 1.089586
C19 H28 1.086544
C19 H27 1.088396
C19 H29 1.090448

Total SCF energy

Value Units
Total Energy -2034.58539533 Eh
Nuclear Repulsion 2018.06127926 Eh
Electronic Energy -4052.64667459 Eh
One Electron Energy -6814.31017952 Eh
Two Electron Energy 2761.66350493 Eh
Potential Energy -4063.82101986 Eh
Kinetic Energy 2029.23562453 Eh
Virial Ratio 2.00263635
Dispersion correction -0.015430857 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.41418 -16.26759 0.14659
y 3.06499 -3.29516 -0.23017
z 3.03053 -2.44929 0.58124
μ [Debye] 1.63211

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58539533 Eh
Final Single Point Energy -2034.60082618
Nuclear Repulsion 2018.06127926 Eh
Dispersion correction -0.015430857 Eh

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