GENERAL INFO

Title: Demeton-S-methyl_CONF146_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385303
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 2.067640
S1 C7 1.834366
S2 C9 1.818386
S2 C8 1.814052
P3 O5 1.595842
P3 O6 1.483809
P3 O4 1.593652
O4 C11 1.438095
O5 C12 1.433104
C7 H13 1.088036
C7 H14 1.090188
C7 C8 1.515592
C8 H16 1.090302
C8 H15 1.090427
C9 C10 1.515228
C9 H17 1.091150
C9 H18 1.091000
C10 H20 1.090258
C10 H21 1.091518
C10 H19 1.089736
C11 H23 1.090083
C11 H22 1.086901
C11 H24 1.089393
C12 H25 1.086602
C12 H27 1.089387
C12 H26 1.090888

Solvation input

CPCM Dielectric -0.02891496Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1601.28217238 Eh
Nuclear Repulsion 1127.37971783 Eh
Electronic Energy -2728.66189021 Eh
One Electron Energy -4448.11929482 Eh
Two Electron Energy 1719.45740462 Eh
Potential Energy -3198.29388859 Eh
Kinetic Energy 1597.01171622 Eh
Virial Ratio 2.00267403
Dispersion correction -0.010221527 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.79182 10.01858 0.22676
y 0.80247 0.24143 1.04390
z 3.72010 -2.85235 0.86775
μ [Debye] 3.49823

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28217238 Eh
Final Single Point Energy -1601.29239391
CPCM Dielectric -0.02891496 Eh
Nuclear Repulsion 1127.37971783 Eh
Dispersion correction -0.010221527 Eh

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