GENERAL INFO

Title: Thiometon_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390178
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 2.096570
S1 C7 1.830457
S2 C8 1.813584
S2 C9 1.819233
S3 P4 1.922678
P4 O5 1.597083
P4 O6 1.605451
O5 C11 1.434044
O6 C12 1.429093
C7 H14 1.089866
C7 H13 1.088541
C7 C8 1.514817
C8 H16 1.091082
C8 H15 1.090484
C9 C10 1.517399
C9 H18 1.090985
C9 H17 1.090593
C10 H19 1.090337
C10 H20 1.090306
C10 H21 1.090617
C11 H24 1.091348
C11 H22 1.086748
C11 H23 1.089032
C12 H26 1.090415
C12 H25 1.086857
C12 H27 1.091170

Solvation input

CPCM Dielectric -0.01910048Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22714140 Eh
Nuclear Repulsion 1256.22123472 Eh
Electronic Energy -3180.44837612 Eh
One Electron Energy -5151.79074570 Eh
Two Electron Energy 1971.34236958 Eh
Potential Energy -3843.84319826 Eh
Kinetic Energy 1919.61605685 Eh
Virial Ratio 2.00240209
Dispersion correction -0.011325926 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.76033 -9.69758 -0.93725
y -1.37993 2.42023 1.04031
z -4.02782 3.50493 -0.52289
μ [Debye] 3.79919

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2271414 Eh
Final Single Point Energy -1924.23846733
CPCM Dielectric -0.01910048 Eh
Nuclear Repulsion 1256.22123472 Eh
Dispersion correction -0.011325926 Eh

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