GENERAL INFO

Title: Thiometon_CONF191_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390615
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 2.085886
S1 C7 1.828047
S2 C9 1.816009
S2 C8 1.810832
S3 P4 1.921995
P4 O6 1.610407
P4 O5 1.597511
O5 C11 1.424830
O6 C12 1.419152
C7 H13 1.088871
C7 H14 1.090654
C7 C8 1.515581
C8 H16 1.090611
C8 H15 1.091122
C9 H18 1.091068
C9 H17 1.091795
C9 C10 1.517615
C10 H19 1.091266
C10 H21 1.089979
C10 H20 1.088813
C11 H22 1.086875
C11 H24 1.090452
C11 H23 1.090793
C12 H27 1.091189
C12 H25 1.092992
C12 H26 1.087082

Total SCF energy

Value Units
Total Energy -1924.22056759 Eh
Nuclear Repulsion 1244.54376595 Eh
Electronic Energy -3168.76433354 Eh
One Electron Energy -5128.20476572 Eh
Two Electron Energy 1959.44043218 Eh
Potential Energy -3843.89426789 Eh
Kinetic Energy 1919.67370030 Eh
Virial Ratio 2.00236856
Dispersion correction -0.010950925 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.39876 -11.50491 -0.10615
y 0.88364 -0.28496 0.59868
z -8.61887 7.94494 -0.67393
μ [Debye] 2.30712

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22056759 Eh
Final Single Point Energy -1924.23151852
Nuclear Repulsion 1244.54376595 Eh
Dispersion correction -0.010950925 Eh

Report data Creative Commons License
This HTML file Creative Commons License