GENERAL INFO

Title: Thiometon_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390366
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 2.077124
S1 C7 1.835725
S2 C9 1.818861
S2 C8 1.813862
S3 P4 1.927943
P4 O6 1.599326
P4 O5 1.603949
O5 C11 1.428931
O6 C12 1.433604
C7 H14 1.089274
C7 C8 1.514760
C7 H13 1.089792
C8 H16 1.090973
C8 H15 1.090161
C9 C10 1.515338
C9 H18 1.091490
C9 H17 1.091447
C10 H19 1.090159
C10 H20 1.090428
C10 H21 1.092252
C11 H23 1.091821
C11 H22 1.087745
C11 H24 1.090857
C12 H25 1.090727
C12 H26 1.090575
C12 H27 1.087505

Solvation input

CPCM Dielectric -0.01488798Eh

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 -1924.23737225 Eh
Nuclear Repulsion 1267.63021729 Eh
Electronic Energy -3191.86758953 Eh
One Electron Energy -5174.72636065 Eh
Two Electron Energy 1982.85877111 Eh
Potential Energy -3843.85851376 Eh
Kinetic Energy 1919.62114152 Eh
Virial Ratio 2.00240476
Dispersion correction -0.011751943 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.44317 -7.34158 -0.89842
y -7.60480 7.34521 -0.25960
z 1.83161 -1.62951 0.20210
μ [Debye] 2.43189

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23737225 Eh
Final Single Point Energy -1924.24912419
CPCM Dielectric -0.01488798 Eh
Nuclear Repulsion 1267.63021729 Eh
Dispersion correction -0.011751943 Eh

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