GENERAL INFO

Title: Oxydemeton-methyl_CONF37_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381771
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 1.812125
S1 O6 1.517224
S1 C8 1.812863
S2 P3 2.081013
S2 C9 1.830266
P3 O7 1.479973
P3 O4 1.592113
P3 O5 1.590139
O4 C12 1.436631
O5 C13 1.433205
C8 H14 1.092458
C8 C9 1.514314
C8 H15 1.089950
C9 H16 1.090020
C9 H17 1.088322
C10 C11 1.515432
C10 H18 1.091747
C10 H19 1.091678
C11 H22 1.089174
C11 H20 1.090335
C11 H21 1.089351
C12 H23 1.086145
C12 H24 1.089078
C12 H25 1.089946
C13 H27 1.086751
C13 H28 1.088689
C13 H26 1.090314

Solvation input

CPCM Dielectric -0.04532780Eh

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 -1676.50160138 Eh
Nuclear Repulsion 1334.53396775 Eh
Electronic Energy -3011.03556914 Eh
One Electron Energy -4964.33106838 Eh
Two Electron Energy 1953.29549924 Eh
Potential Energy -3348.39691463 Eh
Kinetic Energy 1671.89531324 Eh
Virial Ratio 2.00275513
Dispersion correction -0.012941001 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.72260 9.35871 0.63611
y 4.21966 -3.62692 0.59274
z -4.38983 3.44885 -0.94098
μ [Debye] 3.25650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50160138 Eh
Final Single Point Energy -1676.51454238
CPCM Dielectric -0.0453278 Eh
Nuclear Repulsion 1334.53396775 Eh
Dispersion correction -0.012941001 Eh

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