GENERAL INFO

Title: Demeton-S-methyl_CONF98_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385386
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 2.075545
S1 C7 1.832533
S2 C8 1.810575
S2 C9 1.817688
P3 O4 1.593662
P3 O5 1.605777
P3 O6 1.477028
O4 C11 1.426777
O5 C12 1.419883
C7 H14 1.087562
C7 H13 1.089812
C7 C8 1.514977
C8 H15 1.089679
C8 H16 1.090972
C9 H17 1.091074
C9 H18 1.091296
C9 C10 1.517105
C10 H20 1.091291
C10 H19 1.088755
C10 H21 1.089459
C11 H23 1.090777
C11 H24 1.087098
C11 H22 1.090274
C12 H27 1.087048
C12 H25 1.092798
C12 H26 1.090517

Total SCF energy

Value Units
Total Energy -1601.27146027 Eh
Nuclear Repulsion 1151.10796312 Eh
Electronic Energy -2752.37942339 Eh
One Electron Energy -4495.00556052 Eh
Two Electron Energy 1742.62613712 Eh
Potential Energy -3198.33336995 Eh
Kinetic Energy 1597.06190967 Eh
Virial Ratio 2.00263581
Dispersion correction -0.011475696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.84583 6.60626 0.76043
y -9.21464 8.82043 -0.39421
z -4.46835 4.41538 -0.05297
μ [Debye] 2.18130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27146027 Eh
Final Single Point Energy -1601.28293597
Nuclear Repulsion 1151.10796312 Eh
Dispersion correction -0.011475696 Eh

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