GENERAL INFO

Title: Thiometon_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390440
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
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 1.837882
S1 P4 2.087169
S2 C8 1.817742
S2 C9 1.818196
S3 P4 1.923886
P4 O6 1.602706
P4 O5 1.595385
O5 C11 1.431906
O6 C12 1.429834
C7 H14 1.090410
C7 H13 1.088901
C7 C8 1.516284
C8 H15 1.090927
C8 H16 1.090017
C9 H18 1.091994
C9 H17 1.091317
C9 C10 1.515806
C10 H21 1.089737
C10 H19 1.089393
C10 H20 1.091949
C11 H22 1.089512
C11 H24 1.087151
C11 H23 1.091215
C12 H27 1.091140
C12 H26 1.087416
C12 H25 1.090769

Solvation input

CPCM Dielectric -0.01640020Eh

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 -1924.23593448 Eh
Nuclear Repulsion 1266.17348049 Eh
Electronic Energy -3190.40941497 Eh
One Electron Energy -5171.78380568 Eh
Two Electron Energy 1981.37439071 Eh
Potential Energy -3843.84407062 Eh
Kinetic Energy 1919.60813614 Eh
Virial Ratio 2.00241080
Dispersion correction -0.012038830 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.36805 -6.44811 -1.08005
y -0.63195 1.58144 0.94948
z 3.44246 -3.04963 0.39283
μ [Debye] 3.78920

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23593448 Eh
Final Single Point Energy -1924.24797331
CPCM Dielectric -0.0164002 Eh
Nuclear Repulsion 1266.17348049 Eh
Dispersion correction -0.012038830 Eh

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