GENERAL INFO

Title: Thiometon_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390173
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 2.091865
S1 C7 1.823930
S2 C8 1.813050
S2 C9 1.818970
S3 P4 1.922360
P4 O5 1.603975
P4 O6 1.597368
O5 C11 1.430915
O6 C12 1.434267
C7 H13 1.090946
C7 C8 1.514227
C7 H14 1.090342
C8 H16 1.092315
C8 H15 1.090435
C9 H18 1.092119
C9 C10 1.516303
C9 H17 1.088967
C10 H19 1.089890
C10 H21 1.091883
C10 H20 1.090329
C11 H24 1.091083
C11 H22 1.091074
C11 H23 1.086899
C12 H25 1.091528
C12 H26 1.089462
C12 H27 1.087123

Solvation input

CPCM Dielectric -0.01979676Eh

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 -1924.22700703 Eh
Nuclear Repulsion 1299.66467621 Eh
Electronic Energy -3223.89168325 Eh
One Electron Energy -5238.58135013 Eh
Two Electron Energy 2014.68966688 Eh
Potential Energy -3843.84286371 Eh
Kinetic Energy 1919.61585668 Eh
Virial Ratio 2.00240212
Dispersion correction -0.013389287 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.51571 -4.30825 -0.79254
y -4.58442 4.96427 0.37985
z -9.06181 7.69016 -1.37165
μ [Debye] 4.14073

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22700703 Eh
Final Single Point Energy -1924.24039632
CPCM Dielectric -0.01979676 Eh
Nuclear Repulsion 1299.66467621 Eh
Dispersion correction -0.013389287 Eh

Report data Creative Commons License
This HTML file Creative Commons License