GENERAL INFO

Title: Thiometon_CONF91_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390161
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 2.078707
S1 C7 1.822527
S2 C8 1.813547
S2 C9 1.818114
S3 P4 1.926174
P4 O6 1.605170
P4 O5 1.599484
O5 C11 1.434314
O6 C12 1.429916
C7 H14 1.091185
C7 C8 1.515211
C7 H13 1.090159
C8 H16 1.090827
C8 H15 1.092369
C9 H17 1.091791
C9 H18 1.088304
C9 C10 1.515143
C10 H21 1.089729
C10 H19 1.091758
C10 H20 1.090443
C11 H22 1.086575
C11 H24 1.089470
C11 H23 1.089008
C12 H25 1.086075
C12 H27 1.090370
C12 H26 1.089155

Solvation input

CPCM Dielectric -0.01738551Eh

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 -1924.22738617 Eh
Nuclear Repulsion 1299.36948606 Eh
Electronic Energy -3223.59687223 Eh
One Electron Energy -5238.30831409 Eh
Two Electron Energy 2014.71144186 Eh
Potential Energy -3843.86765703 Eh
Kinetic Energy 1919.64027086 Eh
Virial Ratio 2.00238957
Dispersion correction -0.012997466 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.15635 -5.79651 -0.64016
y -3.22237 3.09801 -0.12436
z 8.16670 -7.51745 0.64925
μ [Debye] 2.33900

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22738617 Eh
Final Single Point Energy -1924.24038363
CPCM Dielectric -0.01738551 Eh
Nuclear Repulsion 1299.36948606 Eh
Dispersion correction -0.012997466 Eh

Report data Creative Commons License
This HTML file Creative Commons License