GENERAL INFO

Title: Thiometon_CONF286_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390411
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 2.075678
S1 C7 1.827799
S2 C8 1.812793
S2 C9 1.820645
S3 P4 1.927814
P4 O5 1.605110
P4 O6 1.599992
O5 C11 1.428507
O6 C12 1.433434
C7 H14 1.090923
C7 H13 1.090165
C7 C8 1.513298
C8 H15 1.092774
C8 H16 1.090275
C9 H18 1.091332
C9 C10 1.516804
C9 H17 1.089586
C10 H20 1.090325
C10 H19 1.091005
C10 H21 1.090893
C11 H24 1.091934
C11 H23 1.087321
C11 H22 1.090332
C12 H26 1.090616
C12 H25 1.087401
C12 H27 1.090080

Solvation input

CPCM Dielectric -0.01593689Eh

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 -1924.23438464 Eh
Nuclear Repulsion 1275.11814504 Eh
Electronic Energy -3199.35252968 Eh
One Electron Energy -5189.74751666 Eh
Two Electron Energy 1990.39498698 Eh
Potential Energy -3843.86817133 Eh
Kinetic Energy 1919.63378669 Eh
Virial Ratio 2.00239660
Dispersion correction -0.011467259 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.93162 -8.52840 -0.59678
y -4.39831 4.12193 -0.27638
z 6.00243 -5.54181 0.46061
μ [Debye] 2.04089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23438464 Eh
Final Single Point Energy -1924.2458519
CPCM Dielectric -0.01593689 Eh
Nuclear Repulsion 1275.11814504 Eh
Dispersion correction -0.011467259 Eh

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