GENERAL INFO

Title: Demeton-S-methyl_CONF146_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385426
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 P3 2.072917
S1 C7 1.831011
S2 C9 1.815665
S2 C8 1.811448
P3 O5 1.602805
P3 O4 1.597951
P3 O6 1.474196
O4 C11 1.426130
O5 C12 1.422489
C7 H13 1.087877
C7 H14 1.090424
C7 C8 1.516886
C8 H16 1.090182
C8 H15 1.090624
C9 C10 1.517612
C9 H17 1.091879
C9 H18 1.091170
C10 H20 1.089910
C10 H21 1.091241
C10 H19 1.088942
C11 H23 1.090665
C11 H22 1.087362
C11 H24 1.090721
C12 H25 1.087309
C12 H27 1.090001
C12 H26 1.092112

Total SCF energy

Value Units
Total Energy -1601.27012396 Eh
Nuclear Repulsion 1129.59292072 Eh
Electronic Energy -2730.86304468 Eh
One Electron Energy -4451.99761366 Eh
Two Electron Energy 1721.13456898 Eh
Potential Energy -3198.33854633 Eh
Kinetic Energy 1597.06842236 Eh
Virial Ratio 2.00263088
Dispersion correction -0.010248380 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.53352 9.81234 0.27882
y 1.11214 -0.49905 0.61310
z 3.22523 -2.67460 0.55063
μ [Debye] 2.21125

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27012396 Eh
Final Single Point Energy -1601.28037234
Nuclear Repulsion 1129.59292072 Eh
Dispersion correction -0.010248380 Eh

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