GENERAL INFO

Title: Oxydemeton-methyl_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381817
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 O6 1.514446
S1 C10 1.819025
S1 C8 1.826928
S2 P3 2.087299
S2 C9 1.826058
P3 O5 1.594894
P3 O7 1.477864
P3 O4 1.585798
O4 C12 1.429031
O5 C13 1.430980
C8 H15 1.092527
C8 H14 1.091650
C8 C9 1.512151
C9 H16 1.088710
C9 H17 1.090719
C10 H18 1.091896
C10 C11 1.514260
C10 H19 1.092258
C11 H20 1.089366
C11 H22 1.089992
C11 H21 1.090715
C12 H25 1.089437
C12 H23 1.086895
C12 H24 1.090238
C13 H27 1.087083
C13 H28 1.091131
C13 H26 1.090133

Solvation input

CPCM Dielectric -0.03806673Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1676.50304974 Eh
Nuclear Repulsion 1315.51384079 Eh
Electronic Energy -2992.01689053 Eh
One Electron Energy -4927.54248420 Eh
Two Electron Energy 1935.52559367 Eh
Potential Energy -3348.37880662 Eh
Kinetic Energy 1671.87575688 Eh
Virial Ratio 2.00276773
Dispersion correction -0.012060104 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.81047 9.46241 -1.34806
y -4.19884 4.31560 0.11675
z -1.24314 2.98085 1.73771
μ [Debye] 5.59803

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50304974 Eh
Final Single Point Energy -1676.51510985
CPCM Dielectric -0.03806673 Eh
Nuclear Repulsion 1315.51384079 Eh
Dispersion correction -0.012060104 Eh

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