GENERAL INFO

Title: Thiometon_CONF232_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390437
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 2.099395
S1 C7 1.829606
S2 C8 1.812161
S2 C9 1.818479
S3 P4 1.921646
P4 O5 1.595249
P4 O6 1.605587
O5 C11 1.432079
O6 C12 1.427567
C7 H14 1.090388
C7 H13 1.088690
C7 C8 1.514822
C8 H16 1.091035
C8 H15 1.091659
C9 H17 1.091563
C9 H18 1.090653
C9 C10 1.517584
C10 H20 1.090407
C10 H21 1.090172
C10 H19 1.090531
C11 H22 1.091531
C11 H23 1.087102
C11 H24 1.089597
C12 H25 1.087403
C12 H26 1.090744
C12 H27 1.092110

Solvation input

CPCM Dielectric -0.01922566Eh

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 -1924.23636579 Eh
Nuclear Repulsion 1238.33232145 Eh
Electronic Energy -3162.56868723 Eh
One Electron Energy -5115.98741447 Eh
Two Electron Energy 1953.41872723 Eh
Potential Energy -3843.84842156 Eh
Kinetic Energy 1919.61205577 Eh
Virial Ratio 2.00240898
Dispersion correction -0.010731093 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.18159 -14.93171 0.24988
y 8.13111 -5.60056 2.53056
z -5.77913 5.22925 -0.54988
μ [Debye] 6.61285

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23636579 Eh
Final Single Point Energy -1924.24709688
CPCM Dielectric -0.01922566 Eh
Nuclear Repulsion 1238.33232145 Eh
Dispersion correction -0.010731093 Eh

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