GENERAL INFO

Title: Thiometon_CONF94_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390319
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 1.831848
S1 P4 2.081693
S2 C8 1.816081
S2 C9 1.817288
S3 P4 1.923444
P4 O6 1.601768
P4 O5 1.609200
O5 C11 1.432012
O6 C12 1.433484
C7 C8 1.516170
C7 H13 1.090727
C7 H14 1.088633
C8 H16 1.090661
C8 H15 1.090634
C9 H17 1.091954
C9 H18 1.091779
C9 C10 1.515295
C10 H19 1.092277
C10 H21 1.089996
C10 H20 1.089877
C11 H24 1.090267
C11 H22 1.090869
C11 H23 1.087392
C12 H26 1.087526
C12 H25 1.090435
C12 H27 1.091145

Solvation input

CPCM Dielectric -0.01779542Eh

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 -1924.23532996 Eh
Nuclear Repulsion 1268.81813301 Eh
Electronic Energy -3193.05346296 Eh
One Electron Energy -5177.01460151 Eh
Two Electron Energy 1983.96113855 Eh
Potential Energy -3843.84619843 Eh
Kinetic Energy 1919.61086847 Eh
Virial Ratio 2.00240906
Dispersion correction -0.012119381 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.51695 -7.42058 -0.90363
y -0.91222 1.79929 0.88707
z 5.27989 -4.42963 0.85026
μ [Debye] 3.87687

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23532996 Eh
Final Single Point Energy -1924.24744934
CPCM Dielectric -0.01779542 Eh
Nuclear Repulsion 1268.81813301 Eh
Dispersion correction -0.012119381 Eh

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