GENERAL INFO

Title: Thiometon_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390517
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 1.828047
S1 P4 2.091915
S2 C9 1.821198
S2 C8 1.812864
S3 P4 1.922332
P4 O5 1.596676
P4 O6 1.604495
O5 C11 1.432271
O6 C12 1.430026
C7 C8 1.515274
C7 H13 1.090421
C7 H14 1.089794
C8 H16 1.090621
C8 H15 1.091322
C9 H18 1.091148
C9 H17 1.091215
C9 C10 1.516402
C10 H20 1.090405
C10 H19 1.090947
C10 H21 1.091203
C11 H23 1.089335
C11 H22 1.087214
C11 H24 1.091339
C12 H26 1.090914
C12 H25 1.087252
C12 H27 1.090921

Solvation input

CPCM Dielectric -0.01601764Eh

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 -1924.23778311 Eh
Nuclear Repulsion 1258.99777777 Eh
Electronic Energy -3183.23556088 Eh
One Electron Energy -5157.37546225 Eh
Two Electron Energy 1974.13990138 Eh
Potential Energy -3843.84809020 Eh
Kinetic Energy 1919.61030709 Eh
Virial Ratio 2.00241063
Dispersion correction -0.011304705 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.04307 -9.12922 -1.08615
y -0.75438 1.78494 1.03055
z -0.95774 0.75696 -0.20077
μ [Debye] 3.83978

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23778311 Eh
Final Single Point Energy -1924.24908782
CPCM Dielectric -0.01601764 Eh
Nuclear Repulsion 1258.99777777 Eh
Dispersion correction -0.011304705 Eh

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