GENERAL INFO

Title: Thiometon_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390330
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 1.821574
S1 P4 2.084665
S2 C8 1.805991
S2 C9 1.816698
S3 P4 1.928045
P4 O5 1.603982
P4 O6 1.602690
O5 C11 1.431453
O6 C12 1.425621
C7 H14 1.091507
C7 H13 1.090410
C7 C8 1.516280
C8 H15 1.093312
C8 H16 1.090984
C9 H17 1.091514
C9 H18 1.090393
C9 C10 1.515819
C10 H20 1.090775
C10 H19 1.090161
C10 H21 1.090809
C11 H22 1.090191
C11 H23 1.087395
C11 H24 1.091473
C12 H27 1.090499
C12 H25 1.088495
C12 H26 1.088331

Solvation input

CPCM Dielectric -0.01498023Eh

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 -1924.23340332 Eh
Nuclear Repulsion 1308.12169196 Eh
Electronic Energy -3232.35509529 Eh
One Electron Energy -5256.28097272 Eh
Two Electron Energy 2023.92587744 Eh
Potential Energy -3843.87216111 Eh
Kinetic Energy 1919.63875779 Eh
Virial Ratio 2.00239349
Dispersion correction -0.012675200 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.64195 -8.23959 0.40236
y -8.60676 8.53980 -0.06696
z -2.62061 2.48583 -0.13478
μ [Debye] 1.09191

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23340332 Eh
Final Single Point Energy -1924.24607852
CPCM Dielectric -0.01498023 Eh
Nuclear Repulsion 1308.12169196 Eh
Dispersion correction -0.012675200 Eh

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