GENERAL INFO

Title: Thiometon_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390244
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 C7 1.836437
S1 P4 2.084273
S2 C8 1.817499
S2 C9 1.817111
S3 P4 1.923896
P4 O6 1.602380
P4 O5 1.597066
O5 C11 1.433899
O6 C12 1.431528
C7 H14 1.089590
C7 H13 1.088396
C7 C8 1.516493
C8 H15 1.090550
C8 H16 1.089787
C9 C10 1.515808
C9 H18 1.091671
C9 H17 1.091137
C10 H20 1.089473
C10 H19 1.091343
C10 H21 1.089340
C11 H22 1.088959
C11 H24 1.086617
C11 H23 1.090696
C12 H25 1.090718
C12 H27 1.086889
C12 H26 1.090166

Solvation input

CPCM Dielectric -0.01881977Eh

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 -1924.22677323 Eh
Nuclear Repulsion 1265.86423630 Eh
Electronic Energy -3190.09100952 Eh
One Electron Energy -5171.21650392 Eh
Two Electron Energy 1981.12549439 Eh
Potential Energy -3843.84845436 Eh
Kinetic Energy 1919.62168114 Eh
Virial Ratio 2.00239896
Dispersion correction -0.011970135 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.50632 -6.58468 -1.07836
y -0.60713 1.63574 1.02862
z 2.60327 -2.34790 0.25538
μ [Debye] 3.84319

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22677323 Eh
Final Single Point Energy -1924.23874336
CPCM Dielectric -0.01881977 Eh
Nuclear Repulsion 1265.8642363 Eh
Dispersion correction -0.011970135 Eh

Report data Creative Commons License
This HTML file Creative Commons License