GENERAL INFO

Title: Thiometon_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390355
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 1.828614
S1 P4 2.079675
S2 C9 1.819123
S2 C8 1.812989
S3 P4 1.927677
P4 O5 1.599814
P4 O6 1.604183
O5 C11 1.433353
O6 C12 1.427915
C7 C8 1.515258
C7 H13 1.090335
C7 H14 1.089458
C8 H16 1.090837
C8 H15 1.090638
C9 C10 1.515132
C9 H18 1.091476
C9 H17 1.091173
C10 H19 1.089874
C10 H20 1.090054
C10 H21 1.091889
C11 H24 1.090066
C11 H22 1.090177
C11 H23 1.086866
C12 H27 1.086816
C12 H25 1.089749
C12 H26 1.090721

Solvation input

CPCM Dielectric -0.01478234Eh

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 -1924.23872260 Eh
Nuclear Repulsion 1276.90239052 Eh
Electronic Energy -3201.14111311 Eh
One Electron Energy -5193.22113330 Eh
Two Electron Energy 1992.08002019 Eh
Potential Energy -3843.86524811 Eh
Kinetic Energy 1919.62652551 Eh
Virial Ratio 2.00240265
Dispersion correction -0.012283393 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.74727 -6.64972 -0.90245
y -6.63317 6.35364 -0.27952
z 4.19020 -3.99792 0.19229
μ [Debye] 2.45058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2387226 Eh
Final Single Point Energy -1924.25100599
CPCM Dielectric -0.01478234 Eh
Nuclear Repulsion 1276.90239052 Eh
Dispersion correction -0.012283393 Eh

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