GENERAL INFO

Title: Thiometon_CONF86_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390328
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 2.076034
S1 C7 1.835826
S2 C9 1.823757
S2 C8 1.813451
S3 P4 1.929972
P4 O5 1.603251
P4 O6 1.599284
O5 C11 1.430012
O6 C12 1.433107
C7 H14 1.088222
C7 C8 1.513492
C7 H13 1.089732
C8 H16 1.091613
C8 H15 1.090622
C9 H17 1.090799
C9 H18 1.091244
C9 C10 1.516076
C10 H20 1.092450
C10 H19 1.090061
C10 H21 1.089668
C11 H23 1.091816
C11 H24 1.091158
C11 H22 1.087588
C12 H27 1.090561
C12 H25 1.087099
C12 H26 1.090411

Solvation input

CPCM Dielectric -0.01505078Eh

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 -1924.23550290 Eh
Nuclear Repulsion 1264.39724612 Eh
Electronic Energy -3188.63274902 Eh
One Electron Energy -5168.20481435 Eh
Two Electron Energy 1979.57206533 Eh
Potential Energy -3843.85721755 Eh
Kinetic Energy 1919.62171465 Eh
Virial Ratio 2.00240349
Dispersion correction -0.011648654 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.35251 -6.36378 -1.01127
y -7.04277 6.82225 -0.22052
z -2.74486 2.72469 -0.02017
μ [Debye] 2.63135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2355029 Eh
Final Single Point Energy -1924.24715156
CPCM Dielectric -0.01505078 Eh
Nuclear Repulsion 1264.39724612 Eh
Dispersion correction -0.011648654 Eh

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