GENERAL INFO

Title: Thiometon_CONF329_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390391
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 2.076146
S1 C7 1.837554
S2 C9 1.817051
S2 C8 1.817683
S3 P4 1.922425
P4 O5 1.601591
P4 O6 1.599905
O5 C11 1.429411
O6 C12 1.428848
C7 H14 1.089263
C7 C8 1.517116
C7 H13 1.089385
C8 H15 1.089512
C8 H16 1.091239
C9 H18 1.091831
C9 C10 1.515334
C9 H17 1.091526
C10 H19 1.089923
C10 H20 1.090300
C10 H21 1.092074
C11 H23 1.090650
C11 H24 1.086999
C11 H22 1.091542
C12 H26 1.087111
C12 H27 1.090176
C12 H25 1.091393

Solvation input

CPCM Dielectric -0.01952350Eh

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 -1924.23938976 Eh
Nuclear Repulsion 1244.98606949 Eh
Electronic Energy -3169.22545925 Eh
One Electron Energy -5128.88785819 Eh
Two Electron Energy 1959.66239894 Eh
Potential Energy -3843.85487523 Eh
Kinetic Energy 1919.61548547 Eh
Virial Ratio 2.00240877
Dispersion correction -0.011679420 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.33722 -17.41553 1.92169
y 1.21672 -1.13597 0.08075
z -0.48368 0.50620 0.02252
μ [Debye] 4.88919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23938976 Eh
Final Single Point Energy -1924.25106918
CPCM Dielectric -0.0195235 Eh
Nuclear Repulsion 1244.98606949 Eh
Dispersion correction -0.011679420 Eh

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