GENERAL INFO

Title: Azamethiphos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387639
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 1.722891
S2 C12 1.828805
S2 P3 2.098234
P3 O5 1.588863
P3 O6 1.599497
P3 O8 1.467673
O4 C13 1.354293
O4 C14 1.370969
O5 C18 1.425579
O6 C19 1.425615
O7 C14 1.189402
N9 C12 1.430506
N9 C14 1.378209
N9 C11 1.381688
N10 C17 1.333167
N10 C11 1.299970
C11 C13 1.387679
C12 H20 1.089437
C12 H21 1.087039
C13 C15 1.366700
C15 C16 1.398486
C15 H22 1.080651
C16 C17 1.387283
C17 H23 1.082186
C18 H26 1.090602
C18 H25 1.089652
C18 H24 1.086529
C19 H27 1.086956
C19 H29 1.091829
C19 H28 1.089828

Total SCF energy

Value Units
Total Energy -2034.58252069 Eh
Nuclear Repulsion 2015.08016951 Eh
Electronic Energy -4049.66269020 Eh
One Electron Energy -6808.23713492 Eh
Two Electron Energy 2758.57444472 Eh
Potential Energy -4063.81767986 Eh
Kinetic Energy 2029.23515917 Eh
Virial Ratio 2.00263516
Dispersion correction -0.015648398 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.86227 -19.08428 0.77800
y 4.15008 -3.89112 0.25896
z -0.54086 0.28890 -0.25195
μ [Debye] 2.18035

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58252069 Eh
Final Single Point Energy -2034.59816909
Nuclear Repulsion 2015.08016951 Eh
Dispersion correction -0.015648398 Eh

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