GENERAL INFO

Title: Oxydemeton-methyl_CONF262_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381850
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 1.512864
S1 C8 1.823919
S1 C10 1.816379
S2 P3 2.088586
S2 C9 1.826488
P3 O7 1.477339
P3 O5 1.589088
P3 O4 1.593487
O4 C12 1.433393
O5 C13 1.429973
C8 H15 1.091578
C8 H14 1.091550
C8 C9 1.514367
C9 H17 1.089324
C9 H16 1.090361
C10 H19 1.092198
C10 H18 1.091668
C10 C11 1.516222
C11 H20 1.090651
C11 H21 1.089823
C11 H22 1.089115
C12 H25 1.087048
C12 H23 1.090150
C12 H24 1.090322
C13 H26 1.087115
C13 H27 1.089631
C13 H28 1.091709

Solvation input

CPCM Dielectric -0.04050992Eh

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 -1676.50354334 Eh
Nuclear Repulsion 1265.83655712 Eh
Electronic Energy -2942.34010047 Eh
One Electron Energy -4826.62257078 Eh
Two Electron Energy 1884.28247031 Eh
Potential Energy -3348.36416301 Eh
Kinetic Energy 1671.86061967 Eh
Virial Ratio 2.00277710
Dispersion correction -0.011284000 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.93324 10.16868 1.23544
y -5.54242 3.29816 -2.24426
z 6.87500 -4.27693 2.59807
μ [Debye] 9.27424

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50354334 Eh
Final Single Point Energy -1676.51482734
CPCM Dielectric -0.04050992 Eh
Nuclear Repulsion 1265.83655712 Eh
Dispersion correction -0.011284000 Eh

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