GENERAL INFO

Title: Thiometon_CONF176_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390475
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 2.069000
S1 C7 1.836945
S2 C8 1.814035
S2 C9 1.820188
S3 P4 1.923969
P4 O6 1.607010
P4 O5 1.600418
O5 C11 1.435201
O6 C12 1.427596
C7 H13 1.089266
C7 C8 1.517377
C7 H14 1.090145
C8 H15 1.090547
C8 H16 1.088931
C9 H17 1.091152
C9 H18 1.092041
C9 C10 1.515556
C10 H20 1.089891
C10 H21 1.091934
C10 H19 1.090455
C11 H23 1.091386
C11 H22 1.086686
C11 H24 1.089550
C12 H26 1.087471
C12 H25 1.091253
C12 H27 1.090736

Solvation input

CPCM Dielectric -0.01833962Eh

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 -1924.23932562 Eh
Nuclear Repulsion 1276.30123799 Eh
Electronic Energy -3200.54056361 Eh
One Electron Energy -5191.42473459 Eh
Two Electron Energy 1990.88417098 Eh
Potential Energy -3843.84723781 Eh
Kinetic Energy 1919.60791219 Eh
Virial Ratio 2.00241269
Dispersion correction -0.013072547 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.21339 -9.75231 0.46109
y 3.42229 -2.36510 1.05719
z 14.26820 -12.58826 1.67994
μ [Debye] 5.17957

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23932562 Eh
Final Single Point Energy -1924.25239816
CPCM Dielectric -0.01833962 Eh
Nuclear Repulsion 1276.30123799 Eh
Dispersion correction -0.013072547 Eh

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