GENERAL INFO

Title: Thiometon_CONF223_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390444
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 2.077572
S1 C7 1.838030
S2 C8 1.813808
S2 C9 1.819666
S3 P4 1.921462
P4 O5 1.602268
P4 O6 1.601222
O5 C11 1.428843
O6 C12 1.429144
C7 C8 1.516365
C7 H14 1.089905
C7 H13 1.089225
C8 H15 1.090654
C8 H16 1.089881
C9 H17 1.091252
C9 H18 1.091707
C9 C10 1.515631
C10 H21 1.089901
C10 H19 1.091867
C10 H20 1.090506
C11 H22 1.086542
C11 H24 1.090223
C11 H23 1.090935
C12 H26 1.087142
C12 H25 1.091489
C12 H27 1.090759

Solvation input

CPCM Dielectric -0.01933882Eh

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 -1924.23984529 Eh
Nuclear Repulsion 1275.61403635 Eh
Electronic Energy -3199.85388164 Eh
One Electron Energy -5189.89921066 Eh
Two Electron Energy 1990.04532902 Eh
Potential Energy -3843.85394155 Eh
Kinetic Energy 1919.61409626 Eh
Virial Ratio 2.00240973
Dispersion correction -0.013025177 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.10354 -12.11041 0.99313
y 2.55698 -1.84959 0.70739
z 9.17558 -8.57395 0.60164
μ [Debye] 3.45598

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23984529 Eh
Final Single Point Energy -1924.25287047
CPCM Dielectric -0.01933882 Eh
Nuclear Repulsion 1275.61403635 Eh
Dispersion correction -0.013025177 Eh

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