GENERAL INFO

Title: Isoxathion_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382849
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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
S1 P2 1.907766
P2 O3 1.642542
P2 O5 1.583860
P2 O4 1.591247
O3 C10 1.336201
O4 C12 1.431862
O5 C13 1.435437
O6 C8 1.334706
O6 N7 1.359293
N7 C10 1.297599
C8 C9 1.454948
C8 C11 1.357973
C9 C14 1.394379
C9 C15 1.394607
C10 C11 1.412355
C11 H21 1.075337
C12 C18 1.511934
C12 H22 1.089329
C12 H23 1.092396
C13 H24 1.092003
C13 C19 1.509238
C13 H25 1.091132
C14 H26 1.082252
C14 C16 1.382985
C15 C17 1.384811
C15 H27 1.081266
C16 C20 1.387704
C16 H34 1.081679
C17 H35 1.081684
C17 C20 1.386639
C18 H28 1.090409
C18 H29 1.089579
C18 H30 1.089387
C19 H32 1.087961
C19 H31 1.089595
C19 H33 1.090526
C20 H36 1.081718

Total SCF energy

Value Units
Total Energy -1600.36863778 Eh
Nuclear Repulsion 1862.41146551 Eh
Electronic Energy -3462.78010329 Eh
One Electron Energy -5898.25757000 Eh
Two Electron Energy 2435.47746671 Eh
Potential Energy -3195.70017644 Eh
Kinetic Energy 1595.33153866 Eh
Virial Ratio 2.00315740
Dispersion correction -0.015040159 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.57712 0.08818 0.66530
y 1.19315 -0.50919 0.68396
z -3.32287 2.64108 -0.68178
μ [Debye] 2.98080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1600.36863778 Eh
Final Single Point Energy -1600.38367794
Nuclear Repulsion 1862.41146551 Eh
Dispersion correction -0.015040159 Eh

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