GENERAL INFO

Title: Thiometon_CONF181_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390470
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 2.069424
S1 C7 1.838010
S2 C8 1.817005
S2 C9 1.817912
S3 P4 1.922872
P4 O6 1.601024
P4 O5 1.607780
O5 C11 1.428327
O6 C12 1.434285
C7 H14 1.087750
C7 H13 1.090434
C7 C8 1.516894
C8 H15 1.089382
C8 H16 1.090704
C9 H18 1.091676
C9 H17 1.091834
C9 C10 1.515539
C10 H19 1.089925
C10 H21 1.089784
C10 H20 1.092187
C11 H22 1.090695
C11 H24 1.091644
C11 H23 1.087361
C12 H26 1.087041
C12 H25 1.090985
C12 H27 1.089794

Solvation input

CPCM Dielectric -0.01791395Eh

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 -1924.23849406 Eh
Nuclear Repulsion 1273.62875340 Eh
Electronic Energy -3197.86724746 Eh
One Electron Energy -5186.15338342 Eh
Two Electron Energy 1988.28613596 Eh
Potential Energy -3843.84402016 Eh
Kinetic Energy 1919.60552610 Eh
Virial Ratio 2.00241350
Dispersion correction -0.012898956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.77360 -11.57732 1.19627
y -12.52484 10.83089 -1.69395
z 4.48328 -4.15268 0.33060
μ [Debye] 5.33768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23849406 Eh
Final Single Point Energy -1924.25139301
CPCM Dielectric -0.01791395 Eh
Nuclear Repulsion 1273.6287534 Eh
Dispersion correction -0.012898956 Eh

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