GENERAL INFO

Title: Demeton-S-methyl_CONF291_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385407
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 2.073325
S1 C7 1.833921
S2 C8 1.810732
S2 C9 1.815683
P3 O5 1.602973
P3 O4 1.595786
P3 O6 1.475358
O4 C11 1.426074
O5 C12 1.422747
C7 H13 1.090207
C7 H14 1.088361
C7 C8 1.516241
C8 H15 1.089162
C8 H16 1.091802
C9 H18 1.091898
C9 H17 1.091344
C9 C10 1.519019
C10 H21 1.089629
C10 H20 1.089496
C10 H19 1.089956
C11 H23 1.090334
C11 H24 1.087098
C11 H22 1.090854
C12 H26 1.087155
C12 H27 1.092157
C12 H25 1.090115

Total SCF energy

Value Units
Total Energy -1601.27017417 Eh
Nuclear Repulsion 1115.79740754 Eh
Electronic Energy -2717.06758171 Eh
One Electron Energy -4424.45297574 Eh
Two Electron Energy 1707.38539403 Eh
Potential Energy -3198.33240159 Eh
Kinetic Energy 1597.06222742 Eh
Virial Ratio 2.00263480
Dispersion correction -0.009593197 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.27226 12.54067 0.26841
y 0.22803 0.50639 0.73442
z -3.03887 2.98062 -0.05825
μ [Debye] 1.99302

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27017417 Eh
Final Single Point Energy -1601.27976737
Nuclear Repulsion 1115.79740754 Eh
Dispersion correction -0.009593197 Eh

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