GENERAL INFO

Title: Thiometon_CONF266_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390419
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 2.067755
S1 C7 1.838324
S2 C8 1.814097
S2 C9 1.819210
S3 P4 1.922474
P4 O5 1.599558
P4 O6 1.609285
O5 C11 1.433115
O6 C12 1.428950
C7 H14 1.088553
C7 C8 1.515972
C7 H13 1.090121
C8 H16 1.090682
C8 H15 1.089846
C9 C10 1.515252
C9 H18 1.091090
C9 H17 1.091860
C10 H21 1.090561
C10 H20 1.089875
C10 H19 1.092022
C11 H22 1.089879
C11 H23 1.087230
C11 H24 1.090815
C12 H25 1.091619
C12 H27 1.090630
C12 H26 1.087040

Solvation input

CPCM Dielectric -0.01917550Eh

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 -1924.23876317 Eh
Nuclear Repulsion 1274.86351588 Eh
Electronic Energy -3199.10227905 Eh
One Electron Energy -5188.45825977 Eh
Two Electron Energy 1989.35598072 Eh
Potential Energy -3843.85262668 Eh
Kinetic Energy 1919.61386351 Eh
Virial Ratio 2.00240929
Dispersion correction -0.012909807 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.81486 -12.58472 1.23014
y -12.31167 10.78505 -1.52662
z 5.10069 -4.82541 0.27529
μ [Debye] 5.03225

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23876317 Eh
Final Single Point Energy -1924.25167298
CPCM Dielectric -0.0191755 Eh
Nuclear Repulsion 1274.86351588 Eh
Dispersion correction -0.012909807 Eh

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