GENERAL INFO

Title: Oxydemeton-methyl_CONF190_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381862
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 C8 1.819910
S1 O6 1.513874
S1 C10 1.814705
S2 P3 2.083671
S2 C9 1.830375
P3 O7 1.477987
P3 O5 1.588944
P3 O4 1.592664
O4 C12 1.433642
O5 C13 1.430155
C8 H15 1.090276
C8 C9 1.514836
C8 H14 1.091803
C9 H16 1.090463
C9 H17 1.088906
C10 H19 1.091951
C10 C11 1.515674
C10 H18 1.091903
C11 H22 1.089606
C11 H20 1.089291
C11 H21 1.090139
C12 H25 1.087076
C12 H23 1.089906
C12 H24 1.090042
C13 H27 1.087249
C13 H26 1.091300
C13 H28 1.089649

Solvation input

CPCM Dielectric -0.03531429Eh

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 -1676.50533705 Eh
Nuclear Repulsion 1259.13428640 Eh
Electronic Energy -2935.63962346 Eh
One Electron Energy -4813.59385262 Eh
Two Electron Energy 1877.95422916 Eh
Potential Energy -3348.37517799 Eh
Kinetic Energy 1671.86984094 Eh
Virial Ratio 2.00277264
Dispersion correction -0.010863968 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.74728 9.39878 1.65149
y -6.84974 5.44959 -1.40016
z -1.19788 1.29944 0.10156
μ [Debye] 5.50942

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50533705 Eh
Final Single Point Energy -1676.51620102
CPCM Dielectric -0.03531429 Eh
Nuclear Repulsion 1259.1342864 Eh
Dispersion correction -0.010863968 Eh

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