GENERAL INFO

Title: Thiometon_CONF262_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390422
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 2.086757
S1 C7 1.825281
S2 C8 1.814146
S2 C9 1.816428
S3 P4 1.928598
P4 O5 1.598326
P4 O6 1.605016
O5 C11 1.433976
O6 C12 1.427712
C7 H13 1.089761
C7 C8 1.512291
C7 H14 1.091196
C8 H15 1.090079
C8 H16 1.092999
C9 H18 1.091653
C9 H17 1.091254
C9 C10 1.516944
C10 H19 1.091915
C10 H20 1.090151
C10 H21 1.090292
C11 H22 1.089796
C11 H24 1.090813
C11 H23 1.086934
C12 H25 1.092245
C12 H26 1.087727
C12 H27 1.090297

Solvation input

CPCM Dielectric -0.01638201Eh

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 -1924.23484641 Eh
Nuclear Repulsion 1282.87445586 Eh
Electronic Energy -3207.10930226 Eh
One Electron Energy -5205.35291816 Eh
Two Electron Energy 1998.24361589 Eh
Potential Energy -3843.86120738 Eh
Kinetic Energy 1919.62636097 Eh
Virial Ratio 2.00240072
Dispersion correction -0.012337784 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.95858 -10.29954 0.65904
y -11.76226 10.83266 -0.92960
z -4.26020 4.01839 -0.24180
μ [Debye] 2.96090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23484641 Eh
Final Single Point Energy -1924.24718419
CPCM Dielectric -0.01638201 Eh
Nuclear Repulsion 1282.87445586 Eh
Dispersion correction -0.012337784 Eh

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