GENERAL INFO

Title: Demeton-S-methyl_CONF160_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385300
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 1.825961
S1 P3 2.072799
S2 C8 1.807086
S2 C9 1.816949
P3 O4 1.603792
P3 O5 1.590659
P3 O6 1.484259
O4 C11 1.430365
O5 C12 1.432981
C7 H13 1.091274
C7 H14 1.088435
C7 C8 1.515113
C8 H16 1.092644
C8 H15 1.090434
C9 H18 1.090839
C9 H17 1.089822
C9 C10 1.516649
C10 H19 1.090272
C10 H21 1.090294
C10 H20 1.090459
C11 H22 1.086883
C11 H24 1.091294
C11 H23 1.089683
C12 H27 1.090223
C12 H25 1.086793
C12 H26 1.089339

Solvation input

CPCM Dielectric -0.02747769Eh

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 -1601.27927035 Eh
Nuclear Repulsion 1197.40016332 Eh
Electronic Energy -2798.67943366 Eh
One Electron Energy -4589.08982321 Eh
Two Electron Energy 1790.41038954 Eh
Potential Energy -3198.31119038 Eh
Kinetic Energy 1597.03192004 Eh
Virial Ratio 2.00265953
Dispersion correction -0.011841573 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.45595 8.94449 -0.51146
y -7.76396 7.98285 0.21889
z -0.94032 1.62765 0.68733
μ [Debye] 2.24762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.27927035 Eh
Final Single Point Energy -1601.29111192
CPCM Dielectric -0.02747769 Eh
Nuclear Repulsion 1197.40016332 Eh
Dispersion correction -0.011841573 Eh

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