GENERAL INFO

Title: Thiometon_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390168
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 2.077943
S1 C7 1.831746
S2 C9 1.816659
S2 C8 1.816139
S3 P4 1.926838
P4 O6 1.600515
P4 O5 1.605937
O5 C11 1.430372
O6 C12 1.435472
C7 H14 1.087942
C7 C8 1.515986
C7 H13 1.089751
C8 H16 1.090647
C8 H15 1.090786
C9 H17 1.091564
C9 H18 1.091220
C9 C10 1.515560
C10 H19 1.091818
C10 H21 1.089623
C10 H20 1.089530
C11 H23 1.091511
C11 H22 1.086734
C11 H24 1.090158
C12 H26 1.089786
C12 H27 1.090141
C12 H25 1.086302

Solvation input

CPCM Dielectric -0.01691827Eh

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 -1924.22655159 Eh
Nuclear Repulsion 1262.32147767 Eh
Electronic Energy -3186.54802926 Eh
One Electron Energy -5164.14671565 Eh
Two Electron Energy 1977.59868639 Eh
Potential Energy -3843.86257304 Eh
Kinetic Energy 1919.63602144 Eh
Virial Ratio 2.00239135
Dispersion correction -0.011775027 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.73741 -7.41841 -0.68099
y -6.76924 6.54977 -0.21947
z 1.48870 -0.90829 0.58042
μ [Debye] 2.34178

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22655159 Eh
Final Single Point Energy -1924.23832662
CPCM Dielectric -0.01691827 Eh
Nuclear Repulsion 1262.32147767 Eh
Dispersion correction -0.011775027 Eh

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