GENERAL INFO

Title: Thiometon_CONF208_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390458
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 2.085085
S1 C7 1.827774
S2 C8 1.817427
S2 C9 1.817503
S3 P4 1.926964
P4 O6 1.607355
P4 O5 1.598345
O5 C11 1.432957
O6 C12 1.426582
C7 C8 1.515908
C7 H13 1.089017
C7 H14 1.089258
C8 H16 1.090844
C8 H15 1.091194
C9 H18 1.091604
C9 H17 1.091966
C9 C10 1.516204
C10 H20 1.090275
C10 H19 1.091894
C10 H21 1.090069
C11 H23 1.090058
C11 H24 1.086929
C11 H22 1.090931
C12 H25 1.092000
C12 H27 1.089195
C12 H26 1.093312

Solvation input

CPCM Dielectric -0.01745195Eh

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 -1924.23620566 Eh
Nuclear Repulsion 1246.20536576 Eh
Electronic Energy -3170.44157142 Eh
One Electron Energy -5131.80463024 Eh
Two Electron Energy 1961.36305882 Eh
Potential Energy -3843.85476345 Eh
Kinetic Energy 1919.61855779 Eh
Virial Ratio 2.00240550
Dispersion correction -0.011382897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.30154 -11.27781 0.02373
y 4.12070 -2.92037 1.20033
z -7.05086 6.05493 -0.99594
μ [Debye] 3.96491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23620566 Eh
Final Single Point Energy -1924.24758855
CPCM Dielectric -0.01745195 Eh
Nuclear Repulsion 1246.20536576 Eh
Dispersion correction -0.011382897 Eh

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