GENERAL INFO

Title: Thiometon_CONF199_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390462
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 2.082930
S1 C7 1.820551
S2 C8 1.806221
S2 C9 1.815123
S3 P4 1.924326
P4 O6 1.605307
P4 O5 1.604511
O5 C11 1.432754
O6 C12 1.432180
C7 H14 1.091400
C7 H13 1.090854
C7 C8 1.514844
C8 H15 1.091254
C8 H16 1.092582
C9 C10 1.515360
C9 H18 1.091814
C9 H17 1.091904
C10 H19 1.091929
C10 H20 1.090527
C10 H21 1.090237
C11 H23 1.090858
C11 H24 1.087486
C11 H22 1.091030
C12 H25 1.088102
C12 H26 1.090561
C12 H27 1.091152

Solvation input

CPCM Dielectric -0.01883446Eh

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 -1924.23634035 Eh
Nuclear Repulsion 1281.91375815 Eh
Electronic Energy -3206.15009850 Eh
One Electron Energy -5203.44108215 Eh
Two Electron Energy 1997.29098365 Eh
Potential Energy -3843.85554283 Eh
Kinetic Energy 1919.61920247 Eh
Virial Ratio 2.00240524
Dispersion correction -0.012302241 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.31227 -11.80130 0.51098
y 2.46748 -1.27326 1.19422
z -6.85657 6.19730 -0.65927
μ [Debye] 3.70256

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23634035 Eh
Final Single Point Energy -1924.24864259
CPCM Dielectric -0.01883446 Eh
Nuclear Repulsion 1281.91375815 Eh
Dispersion correction -0.012302241 Eh

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