GENERAL INFO

Title: Demeton-S-methyl_CONF144_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385427
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 2.073184
S1 C7 1.830564
S2 C8 1.812517
S2 C9 1.816414
P3 O5 1.597314
P3 O4 1.602736
P3 O6 1.474209
O4 C11 1.422196
O5 C12 1.426406
C7 H14 1.087833
C7 C8 1.516595
C7 H13 1.090571
C8 H15 1.090163
C8 H16 1.090687
C9 H17 1.091133
C9 H18 1.091805
C9 C10 1.517682
C10 H19 1.088840
C10 H21 1.089909
C10 H20 1.091329
C11 H24 1.087432
C11 H23 1.092239
C11 H22 1.090311
C12 H25 1.090809
C12 H26 1.087216
C12 H27 1.090657

Total SCF energy

Value Units
Total Energy -1601.27024424 Eh
Nuclear Repulsion 1128.32843615 Eh
Electronic Energy -2729.59868039 Eh
One Electron Energy -4449.46945763 Eh
Two Electron Energy 1719.87077725 Eh
Potential Energy -3198.33814312 Eh
Kinetic Energy 1597.06789889 Eh
Virial Ratio 2.00263129
Dispersion correction -0.010167020 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.32364 9.57020 0.24656
y 2.47431 -1.68375 0.79055
z -3.68182 3.71349 0.03167
μ [Debye] 2.10643

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27024424 Eh
Final Single Point Energy -1601.28041126
Nuclear Repulsion 1128.32843615 Eh
Dispersion correction -0.010167020 Eh

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