GENERAL INFO

Title: Thiometon_CONF243_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390428
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 P4 2.074836
S1 C7 1.820433
S2 C9 1.817942
S2 C8 1.806772
S3 P4 1.928180
P4 O5 1.600140
P4 O6 1.605249
O5 C11 1.432118
O6 C12 1.428488
C7 H14 1.091550
C7 H13 1.091167
C7 C8 1.515784
C8 H15 1.093196
C8 H16 1.091170
C9 C10 1.517742
C9 H18 1.091098
C9 H17 1.092119
C10 H19 1.090351
C10 H21 1.090720
C10 H20 1.090499
C11 H23 1.087892
C11 H22 1.090890
C11 H24 1.090385
C12 H26 1.090689
C12 H27 1.091747
C12 H25 1.087985

Solvation input

CPCM Dielectric -0.01786432Eh

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 -1924.23704795 Eh
Nuclear Repulsion 1263.05260113 Eh
Electronic Energy -3187.28964908 Eh
One Electron Energy -5166.04195180 Eh
Two Electron Energy 1978.75230272 Eh
Potential Energy -3843.85688232 Eh
Kinetic Energy 1919.61983436 Eh
Virial Ratio 2.00240527
Dispersion correction -0.010734462 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.14032 -12.81415 0.32617
y 1.67880 -1.47890 0.19989
z -0.43068 -0.28931 -0.71999
μ [Debye] 2.07236

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23704795 Eh
Final Single Point Energy -1924.24778241
CPCM Dielectric -0.01786432 Eh
Nuclear Repulsion 1263.05260113 Eh
Dispersion correction -0.010734462 Eh

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