GENERAL INFO

Title: Demeton-S-methyl_CONF150_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385302
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 2.084591
S1 C7 1.833922
S2 C8 1.812554
S2 C9 1.823770
P3 O4 1.597067
P3 O5 1.588306
P3 O6 1.481138
O4 C11 1.433549
O5 C12 1.431611
C7 H13 1.087558
C7 C8 1.514131
C7 H14 1.089788
C8 H16 1.090852
C8 H15 1.090785
C9 H17 1.090572
C9 H18 1.091379
C9 C10 1.516443
C10 H21 1.089921
C10 H20 1.089688
C10 H19 1.091757
C11 H22 1.086455
C11 H23 1.089937
C11 H24 1.090715
C12 H27 1.089060
C12 H26 1.086332
C12 H25 1.091150

Solvation input

CPCM Dielectric -0.03236073Eh

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 -1601.28000693 Eh
Nuclear Repulsion 1129.86836802 Eh
Electronic Energy -2731.14837494 Eh
One Electron Energy -4452.72629789 Eh
Two Electron Energy 1721.57792295 Eh
Potential Energy -3198.28810443 Eh
Kinetic Energy 1597.00809750 Eh
Virial Ratio 2.00267495
Dispersion correction -0.010567010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.81932 11.79046 -0.02886
y 7.21849 -4.44567 2.77282
z -0.68143 1.11671 0.43528
μ [Debye] 7.13464

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28000693 Eh
Final Single Point Energy -1601.29057394
CPCM Dielectric -0.03236073 Eh
Nuclear Repulsion 1129.86836802 Eh
Dispersion correction -0.010567010 Eh

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