GENERAL INFO

Title: Azamethiphos_CONF23_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387633
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 1.722189
S2 C12 1.837806
S2 P3 2.092405
P3 O6 1.598613
P3 O8 1.467525
P3 O5 1.591918
O4 C14 1.371335
O4 C13 1.352733
O5 C18 1.423213
O6 C19 1.430109
O7 C14 1.188364
N9 C14 1.379119
N9 C11 1.380535
N9 C12 1.427227
N10 C17 1.334378
N10 C11 1.301618
C11 C13 1.388393
C12 H20 1.089036
C12 H21 1.087043
C13 C15 1.366272
C15 C16 1.398776
C15 H22 1.080633
C16 C17 1.386502
C17 H23 1.082216
C18 H24 1.086145
C18 H26 1.089667
C18 H25 1.092778
C19 H28 1.090990
C19 H29 1.086506
C19 H27 1.089135

Total SCF energy

Value Units
Total Energy -2034.58218058 Eh
Nuclear Repulsion 2060.98964689 Eh
Electronic Energy -4095.57182748 Eh
One Electron Energy -6899.20169844 Eh
Two Electron Energy 2803.62987096 Eh
Potential Energy -4063.83383112 Eh
Kinetic Energy 2029.25165054 Eh
Virial Ratio 2.00262685
Dispersion correction -0.017856464 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.46830 -10.76839 -1.30009
y 3.98249 -3.96728 0.01521
z -3.97413 3.48817 -0.48596
μ [Debye] 3.52808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2034.58218058 Eh
Final Single Point Energy -2034.60003705
Nuclear Repulsion 2060.98964689 Eh
Dispersion correction -0.017856464 Eh

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