GENERAL INFO

Title: Thiometon_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390194
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 1.828988
S1 P4 2.078820
S2 C9 1.818871
S2 C8 1.812357
S3 P4 1.927542
P4 O5 1.600549
P4 O6 1.605311
O5 C11 1.435527
O6 C12 1.430433
C7 C8 1.515402
C7 H13 1.089870
C7 H14 1.089353
C8 H16 1.090440
C8 H15 1.090454
C9 C10 1.514956
C9 H18 1.091111
C9 H17 1.091106
C10 H19 1.089660
C10 H20 1.089819
C10 H21 1.091582
C11 H24 1.090107
C11 H22 1.089942
C11 H23 1.086747
C12 H27 1.086963
C12 H25 1.090302
C12 H26 1.091053

Solvation input

CPCM Dielectric -0.01685007Eh

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 -1924.22909112 Eh
Nuclear Repulsion 1279.95084490 Eh
Electronic Energy -3204.17993602 Eh
One Electron Energy -5199.37159461 Eh
Two Electron Energy 1995.19165859 Eh
Potential Energy -3843.85738405 Eh
Kinetic Energy 1919.62829293 Eh
Virial Ratio 2.00239671
Dispersion correction -0.012402878 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.57327 -6.48862 -0.91535
y -6.45095 6.18762 -0.26333
z 4.17402 -3.99766 0.17635
μ [Debye] 2.46214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22909112 Eh
Final Single Point Energy -1924.241494
CPCM Dielectric -0.01685007 Eh
Nuclear Repulsion 1279.9508449 Eh
Dispersion correction -0.012402878 Eh

Report data Creative Commons License
This HTML file Creative Commons License