GENERAL INFO

Title: Thiometon_CONF109_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390523
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 2.078232
S1 C7 1.837525
S2 C9 1.820392
S2 C8 1.814219
S3 P4 1.924073
P4 O6 1.607874
P4 O5 1.599682
O5 C11 1.431867
O6 C12 1.432310
C7 H14 1.089411
C7 C8 1.514759
C7 H13 1.089507
C8 H16 1.090568
C8 H15 1.089776
C9 C10 1.515657
C9 H17 1.091308
C9 H18 1.091398
C10 H19 1.089575
C10 H20 1.089798
C10 H21 1.091458
C11 H23 1.090332
C11 H24 1.087530
C11 H22 1.089982
C12 H27 1.090469
C12 H25 1.089941
C12 H26 1.087277

Solvation input

CPCM Dielectric -0.01783716Eh

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 -1924.23566098 Eh
Nuclear Repulsion 1265.19771439 Eh
Electronic Energy -3189.43337536 Eh
One Electron Energy -5169.86516409 Eh
Two Electron Energy 1980.43178873 Eh
Potential Energy -3843.85678361 Eh
Kinetic Energy 1919.62112263 Eh
Virial Ratio 2.00240388
Dispersion correction -0.011912109 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.92813 -4.68015 -1.75201
y -4.73697 5.20265 0.46568
z -4.35267 3.62184 -0.73083
μ [Debye] 4.96824

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23566098 Eh
Final Single Point Energy -1924.24757308
CPCM Dielectric -0.01783716 Eh
Nuclear Repulsion 1265.19771439 Eh
Dispersion correction -0.011912109 Eh

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