GENERAL INFO

Title: Thiometon_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390426
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 2.086334
S1 C7 1.836734
S2 C9 1.818135
S2 C8 1.818148
S3 P4 1.922751
P4 O5 1.602137
P4 O6 1.595933
O5 C11 1.431026
O6 C12 1.431944
C7 H14 1.088608
C7 C8 1.516164
C7 H13 1.090038
C8 H16 1.090805
C8 H15 1.089671
C9 H17 1.092113
C9 H18 1.091614
C9 C10 1.516126
C10 H19 1.089560
C10 H20 1.089840
C10 H21 1.091792
C11 H24 1.091275
C11 H22 1.087494
C11 H23 1.090792
C12 H25 1.087099
C12 H27 1.089537
C12 H26 1.091109

Solvation input

CPCM Dielectric -0.01635489Eh

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 -1924.23579014 Eh
Nuclear Repulsion 1268.67483326 Eh
Electronic Energy -3192.91062340 Eh
One Electron Energy -5176.78741872 Eh
Two Electron Energy 1983.87679532 Eh
Potential Energy -3843.84990026 Eh
Kinetic Energy 1919.61411012 Eh
Virial Ratio 2.00240761
Dispersion correction -0.012132939 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.96636 -5.19678 -1.23043
y -2.53926 3.30614 0.76689
z -4.09903 3.65173 -0.44730
μ [Debye] 3.85662

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23579014 Eh
Final Single Point Energy -1924.24792308
CPCM Dielectric -0.01635489 Eh
Nuclear Repulsion 1268.67483326 Eh
Dispersion correction -0.012132939 Eh

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