GENERAL INFO

Title: Demeton-S-methyl_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385370
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O3PS2
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 C7 1.835948
S1 P3 2.085365
S2 C9 1.817117
S2 C8 1.818757
P3 O4 1.596739
P3 O6 1.478182
P3 O5 1.589017
O4 C11 1.430955
O5 C12 1.428900
C7 C8 1.516331
C7 H14 1.090187
C7 H13 1.087700
C8 H16 1.090928
C8 H15 1.090920
C9 H17 1.091542
C9 H18 1.092004
C9 C10 1.514837
C10 H21 1.089150
C10 H20 1.090071
C10 H19 1.092217
C11 H22 1.087279
C11 H23 1.090412
C11 H24 1.091080
C12 H26 1.089719
C12 H25 1.087293
C12 H27 1.092049

Solvation input

CPCM Dielectric -0.02179698Eh

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 -1601.28758811 Eh
Nuclear Repulsion 1145.43063920 Eh
Electronic Energy -2746.71822731 Eh
One Electron Energy -4484.02236461 Eh
Two Electron Energy 1737.30413730 Eh
Potential Energy -3198.28945609 Eh
Kinetic Energy 1597.00186798 Eh
Virial Ratio 2.00268360
Dispersion correction -0.011124703 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.00386 7.03818 1.03432
y -3.47091 4.19447 0.72356
z 0.52623 0.24223 0.76846
μ [Debye] 3.75626

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28758811 Eh
Final Single Point Energy -1601.29871281
CPCM Dielectric -0.02179698 Eh
Nuclear Repulsion 1145.4306392 Eh
Dispersion correction -0.011124703 Eh

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