GENERAL INFO

Title: Thiometon_CONF110_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390521
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 2.077549
S1 C7 1.834322
S2 C9 1.820700
S2 C8 1.811590
S3 P4 1.927968
P4 O5 1.603864
P4 O6 1.598283
O5 C11 1.428869
O6 C12 1.432749
C7 H14 1.089100
C7 C8 1.514370
C7 H13 1.090082
C8 H16 1.091130
C8 H15 1.090228
C9 C10 1.515982
C9 H17 1.090920
C9 H18 1.090639
C10 H20 1.089776
C10 H21 1.090880
C10 H19 1.090707
C11 H24 1.090035
C11 H23 1.090997
C11 H22 1.086649
C12 H25 1.089803
C12 H26 1.086927
C12 H27 1.089907

Solvation input

CPCM Dielectric -0.01518743Eh

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 -1924.23691353 Eh
Nuclear Repulsion 1252.71596828 Eh
Electronic Energy -3176.95288181 Eh
One Electron Energy -5144.88962935 Eh
Two Electron Energy 1967.93674754 Eh
Potential Energy -3843.86817909 Eh
Kinetic Energy 1919.63126556 Eh
Virial Ratio 2.00239924
Dispersion correction -0.010950268 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.14974 -9.11149 -0.96175
y -7.59797 7.39810 -0.19988
z -1.25491 1.14422 -0.11069
μ [Debye] 2.51261

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23691353 Eh
Final Single Point Energy -1924.2478638
CPCM Dielectric -0.01518743 Eh
Nuclear Repulsion 1252.71596828 Eh
Dispersion correction -0.010950268 Eh

Report data Creative Commons License
This HTML file Creative Commons License