GENERAL INFO

Title: Oxydemeton-methyl_CONF377_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381828
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 1.512696
S1 C8 1.824935
S1 C10 1.818615
S2 C9 1.832368
S2 P3 2.072188
P3 O7 1.481170
P3 O5 1.592469
P3 O4 1.595421
O4 C12 1.433158
O5 C13 1.436627
C8 C9 1.513470
C8 H14 1.092019
C8 H15 1.089759
C9 H16 1.088999
C9 H17 1.090849
C10 C11 1.512694
C10 H19 1.091846
C10 H18 1.092456
C11 H21 1.090170
C11 H22 1.088691
C11 H20 1.089505
C12 H25 1.087484
C12 H23 1.090176
C12 H24 1.091028
C13 H26 1.087085
C13 H28 1.090417
C13 H27 1.089907

Solvation input

CPCM Dielectric -0.03573384Eh

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 -1676.50253912 Eh
Nuclear Repulsion 1280.16837143 Eh
Electronic Energy -2956.67091055 Eh
One Electron Energy -4855.39329092 Eh
Two Electron Energy 1898.72238037 Eh
Potential Energy -3348.36630855 Eh
Kinetic Energy 1671.86376943 Eh
Virial Ratio 2.00277461
Dispersion correction -0.012138183 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -3.24322 5.05324 1.81002
y 3.38686 -1.44821 1.93865
z -9.06389 9.10835 0.04445
μ [Debye] 6.74249

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1676.50253912 Eh
Final Single Point Energy -1676.5146773
CPCM Dielectric -0.03573384 Eh
Nuclear Repulsion 1280.16837143 Eh
Dispersion correction -0.012138183 Eh

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