GENERAL INFO

Title: Oxydemeton-methyl_CONF49_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381761
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O4PS2
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 C10 1.816110
S1 C8 1.825139
S1 O6 1.516931
S2 C9 1.826828
S2 P3 2.083527
P3 O4 1.593906
P3 O5 1.588493
P3 O7 1.480254
O4 C12 1.435142
O5 C13 1.433069
C8 C9 1.513209
C8 H15 1.091012
C8 H14 1.091146
C9 H16 1.089505
C9 H17 1.087287
C10 H18 1.091601
C10 H19 1.091226
C10 C11 1.516568
C11 H20 1.090022
C11 H22 1.089548
C11 H21 1.090293
C12 H24 1.089804
C12 H23 1.089590
C12 H25 1.086488
C13 H28 1.089049
C13 H26 1.090939
C13 H27 1.086582

Solvation input

CPCM Dielectric -0.04332875Eh

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 -1676.50177215 Eh
Nuclear Repulsion 1278.55346874 Eh
Electronic Energy -2955.05524089 Eh
One Electron Energy -4852.18929368 Eh
Two Electron Energy 1897.13405278 Eh
Potential Energy -3348.36179617 Eh
Kinetic Energy 1671.86002402 Eh
Virial Ratio 2.00277640
Dispersion correction -0.011812684 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.81919 6.77673 1.95753
y -1.29755 2.28364 0.98609
z -3.83731 3.70751 -0.12980
μ [Debye] 5.58106

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50177215 Eh
Final Single Point Energy -1676.51358483
CPCM Dielectric -0.04332875 Eh
Nuclear Repulsion 1278.55346874 Eh
Dispersion correction -0.011812684 Eh

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