GENERAL INFO

Title: Demeton-S-methyl_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385276
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 C7 1.834962
S1 P3 2.070829
S2 C8 1.811013
S2 C9 1.818913
P3 O4 1.594746
P3 O5 1.596739
P3 O6 1.485797
O4 C11 1.439996
O5 C12 1.435056
C7 C8 1.517958
C7 H14 1.089423
C7 H13 1.087394
C8 H16 1.089504
C8 H15 1.090169
C9 H18 1.091264
C9 C10 1.515061
C9 H17 1.091330
C10 H20 1.089786
C10 H21 1.089314
C10 H19 1.091385
C11 H23 1.089313
C11 H22 1.086185
C11 H24 1.089117
C12 H27 1.086439
C12 H25 1.089774
C12 H26 1.089497

Solvation input

CPCM Dielectric -0.02574522Eh

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 -1601.28199289 Eh
Nuclear Repulsion 1163.51194732 Eh
Electronic Energy -2764.79394021 Eh
One Electron Energy -4520.39781971 Eh
Two Electron Energy 1755.60387950 Eh
Potential Energy -3198.28343471 Eh
Kinetic Energy 1597.00144182 Eh
Virial Ratio 2.00268037
Dispersion correction -0.011978007 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.56159 5.62801 1.06642
y -9.35997 9.04502 -0.31495
z -0.45071 0.53155 0.08084
μ [Debye] 2.83383

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28199289 Eh
Final Single Point Energy -1601.29397089
CPCM Dielectric -0.02574522 Eh
Nuclear Repulsion 1163.51194732 Eh
Dispersion correction -0.011978007 Eh

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