GENERAL INFO

Title: Demeton-S-methyl_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385393
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 2.089227
S1 C7 1.821677
S2 C8 1.804196
S2 C9 1.814568
P3 O5 1.589288
P3 O6 1.470369
P3 O4 1.602629
O4 C11 1.422856
O5 C12 1.421530
C7 H14 1.089764
C7 H13 1.090664
C7 C8 1.520276
C8 H16 1.090377
C8 H15 1.093431
C9 H18 1.091518
C9 C10 1.519467
C9 H17 1.092345
C10 H21 1.089832
C10 H20 1.089757
C10 H19 1.089275
C11 H24 1.090193
C11 H22 1.092098
C11 H23 1.087189
C12 H26 1.090539
C12 H25 1.087106
C12 H27 1.090653

Total SCF energy

Value Units
Total Energy -1601.26912489 Eh
Nuclear Repulsion 1172.18895133 Eh
Electronic Energy -2773.45807623 Eh
One Electron Energy -4537.27880085 Eh
Two Electron Energy 1763.82072462 Eh
Potential Energy -3198.33268564 Eh
Kinetic Energy 1597.06356075 Eh
Virial Ratio 2.00263331
Dispersion correction -0.011028891 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.46296 11.91131 -0.55165
y 5.01855 -3.78486 1.23369
z -4.68584 4.44646 -0.23938
μ [Debye] 3.48848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.26912489 Eh
Final Single Point Energy -1601.28015379
Nuclear Repulsion 1172.18895133 Eh
Dispersion correction -0.011028891 Eh

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