GENERAL INFO

Title: Parathion-methyl_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381753
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10NO5PS
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 1.911326
P2 O5 1.599618
P2 O4 1.586533
P2 O3 1.623671
O3 C9 1.367734
O4 C15 1.423465
O5 C16 1.424488
O6 N8 1.206238
O7 N8 1.206014
N8 C12 1.460509
C9 C11 1.388217
C9 C10 1.388269
C10 H17 1.081151
C10 C13 1.382480
C11 C14 1.383565
C11 H18 1.080808
C12 C14 1.385860
C12 C13 1.386526
C13 H19 1.079822
C14 H20 1.079906
C15 H21 1.090396
C15 H22 1.086594
C15 H23 1.090483
C16 H26 1.090416
C16 H24 1.090133
C16 H25 1.087089

Total SCF energy

Value Units
Total Energy -1481.38503648 Eh
Nuclear Repulsion 1408.94153739 Eh
Electronic Energy -2890.32657387 Eh
One Electron Energy -4836.03634962 Eh
Two Electron Energy 1945.70977575 Eh
Potential Energy -2958.45459262 Eh
Kinetic Energy 1477.06955614 Eh
Virial Ratio 2.00292165
Dispersion correction -0.011426494 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.22181 8.40537 -1.81643
y 3.48657 -3.29730 0.18927
z -1.39238 0.79623 -0.59615
μ [Debye] 4.88306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1481.38503648 Eh
Final Single Point Energy -1481.39646298
Nuclear Repulsion 1408.94153739 Eh
Dispersion correction -0.011426494 Eh

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