GENERAL INFO

Title: Demeton-S-methyl_CONF251_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385358
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 P3 2.069753
S1 C7 1.824907
S2 C9 1.815772
S2 C8 1.807692
P3 O6 1.481802
P3 O4 1.599578
P3 O5 1.594409
O4 C11 1.430907
O5 C12 1.435580
C7 H14 1.089847
C7 H13 1.090721
C7 C8 1.515445
C8 H16 1.091593
C8 H15 1.092521
C9 C10 1.515394
C9 H18 1.091792
C9 H17 1.091589
C10 H21 1.090089
C10 H20 1.091846
C10 H19 1.090526
C11 H24 1.091557
C11 H23 1.090059
C11 H22 1.087273
C12 H26 1.090180
C12 H25 1.087178
C12 H27 1.090244

Solvation input

CPCM Dielectric -0.02491776Eh

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 -1601.28772322 Eh
Nuclear Repulsion 1151.69282976 Eh
Electronic Energy -2752.98055298 Eh
One Electron Energy -4497.00108287 Eh
Two Electron Energy 1744.02052988 Eh
Potential Energy -3198.29257887 Eh
Kinetic Energy 1597.00485565 Eh
Virial Ratio 2.00268181
Dispersion correction -0.010653079 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.82361 10.51845 -0.30516
y -3.26008 3.30962 0.04954
z 0.33692 0.43874 0.77566
μ [Debye] 2.12239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1601.28772322 Eh
Final Single Point Energy -1601.2983763
CPCM Dielectric -0.02491776 Eh
Nuclear Repulsion 1151.69282976 Eh
Dispersion correction -0.010653079 Eh

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