GENERAL INFO

Title: Thiometon_CONF171_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390618
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 2.085138
S1 C7 1.828800
S2 C8 1.809992
S2 C9 1.816227
S3 P4 1.921724
P4 O5 1.597714
P4 O6 1.608964
O5 C11 1.425068
O6 C12 1.418867
C7 H14 1.090428
C7 H13 1.088916
C7 C8 1.515748
C8 H16 1.090744
C8 H15 1.091056
C9 C10 1.517377
C9 H18 1.091165
C9 H17 1.091719
C10 H21 1.091059
C10 H20 1.089722
C10 H19 1.088627
C11 H22 1.090762
C11 H23 1.090543
C11 H24 1.086922
C12 H25 1.091091
C12 H26 1.093030
C12 H27 1.087225

Total SCF energy

Value Units
Total Energy -1924.22054609 Eh
Nuclear Repulsion 1244.71723266 Eh
Electronic Energy -3168.93777875 Eh
One Electron Energy -5128.55909788 Eh
Two Electron Energy 1959.62131913 Eh
Potential Energy -3843.89978788 Eh
Kinetic Energy 1919.67924179 Eh
Virial Ratio 2.00236566
Dispersion correction -0.010919524 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.02583 -11.13664 -0.11081
y 0.00308 0.55025 0.55334
z -8.41156 7.77334 -0.63822
μ [Debye] 2.16543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22054609 Eh
Final Single Point Energy -1924.23146562
Nuclear Repulsion 1244.71723266 Eh
Dispersion correction -0.010919524 Eh

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