GENERAL INFO

Title: Thiometon_CONF231_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390438
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 2.066201
S1 C7 1.837138
S2 C8 1.817831
S2 C9 1.816961
S3 P4 1.923160
P4 O6 1.599571
P4 O5 1.607475
O5 C11 1.428053
O6 C12 1.432887
C7 H13 1.087529
C7 C8 1.516375
C7 H14 1.090589
C8 H15 1.090680
C8 H16 1.089995
C9 C10 1.515793
C9 H17 1.091687
C9 H18 1.091843
C10 H19 1.090015
C10 H20 1.090517
C10 H21 1.092032
C11 H22 1.087317
C11 H23 1.091510
C11 H24 1.090368
C12 H25 1.091038
C12 H26 1.087141
C12 H27 1.089787

Solvation input

CPCM Dielectric -0.01862586Eh

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 -1924.23863157 Eh
Nuclear Repulsion 1272.49419699 Eh
Electronic Energy -3196.73282856 Eh
One Electron Energy -5183.80600275 Eh
Two Electron Energy 1987.07317418 Eh
Potential Energy -3843.85173261 Eh
Kinetic Energy 1919.61310104 Eh
Virial Ratio 2.00240962
Dispersion correction -0.012893365 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.42550 -11.16166 1.26384
y -6.44890 5.39096 -1.05794
z 12.92357 -11.44195 1.48163
μ [Debye] 5.63325

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23863157 Eh
Final Single Point Energy -1924.25152494
CPCM Dielectric -0.01862586 Eh
Nuclear Repulsion 1272.49419699 Eh
Dispersion correction -0.012893365 Eh

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