GENERAL INFO

Title: Thiometon_CONF87_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390327
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 C7 1.834382
S1 P4 2.076344
S2 C8 1.814578
S2 C9 1.824817
S3 P4 1.929231
P4 O5 1.598019
P4 O6 1.603192
O5 C11 1.432077
O6 C12 1.427923
C7 H14 1.089703
C7 H13 1.088466
C7 C8 1.514050
C8 H15 1.091411
C8 H16 1.090288
C9 C10 1.516660
C9 H18 1.090989
C9 H17 1.091311
C10 H20 1.089855
C10 H19 1.090217
C10 H21 1.092238
C11 H22 1.090302
C11 H24 1.090596
C11 H23 1.086974
C12 H25 1.090948
C12 H27 1.090814
C12 H26 1.087067

Solvation input

CPCM Dielectric -0.01488744Eh

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 -1924.23562465 Eh
Nuclear Repulsion 1260.82049676 Eh
Electronic Energy -3185.05612141 Eh
One Electron Energy -5161.03006001 Eh
Two Electron Energy 1975.97393860 Eh
Potential Energy -3843.86340309 Eh
Kinetic Energy 1919.62777844 Eh
Virial Ratio 2.00240039
Dispersion correction -0.011511282 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.83101 -7.74233 -0.91132
y -5.34318 5.18917 -0.15401
z 3.13955 -2.83771 0.30184
μ [Debye] 2.47135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23562465 Eh
Final Single Point Energy -1924.24713593
CPCM Dielectric -0.01488744 Eh
Nuclear Repulsion 1260.82049676 Eh
Dispersion correction -0.011511282 Eh

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