GENERAL INFO

Title: Demeton-S-methyl_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385294
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 1.835755
S1 P3 2.082484
S2 C9 1.816770
S2 C8 1.817837
P3 O4 1.595461
P3 O6 1.480902
P3 O5 1.589342
O4 C11 1.433618
O5 C12 1.431992
C7 C8 1.516442
C7 H14 1.089928
C7 H13 1.087711
C8 H16 1.090819
C8 H15 1.090587
C9 H17 1.091208
C9 H18 1.091512
C9 C10 1.515155
C10 H21 1.088800
C10 H20 1.089503
C10 H19 1.091623
C11 H22 1.086527
C11 H23 1.089869
C11 H24 1.090470
C12 H26 1.089059
C12 H25 1.086503
C12 H27 1.091509

Solvation input

CPCM Dielectric -0.02706450Eh

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 -1601.28073099 Eh
Nuclear Repulsion 1145.80691116 Eh
Electronic Energy -2747.08764214 Eh
One Electron Energy -4484.86202046 Eh
Two Electron Energy 1737.77437832 Eh
Potential Energy -3198.28990104 Eh
Kinetic Energy 1597.00917006 Eh
Virial Ratio 2.00267473
Dispersion correction -0.011137411 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.09171 7.13630 1.04459
y -3.27600 4.14737 0.87137
z 0.49837 0.32340 0.82177
μ [Debye] 4.03959

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28073099 Eh
Final Single Point Energy -1601.2918684
CPCM Dielectric -0.0270645 Eh
Nuclear Repulsion 1145.80691116 Eh
Dispersion correction -0.011137411 Eh

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