GENERAL INFO

Title: Thiometon_CONF116_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390304
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 2.082590
S1 C7 1.827786
S2 C8 1.816295
S2 C9 1.817276
S3 P4 1.924816
P4 O6 1.597470
P4 O5 1.604389
O5 C11 1.431864
O6 C12 1.433188
C7 H14 1.090078
C7 H13 1.089438
C7 C8 1.512804
C8 H15 1.091639
C8 H16 1.089682
C9 H17 1.090744
C9 C10 1.513967
C9 H18 1.091060
C10 H21 1.090332
C10 H19 1.091699
C10 H20 1.088961
C11 H23 1.090134
C11 H24 1.086415
C11 H22 1.089725
C12 H26 1.090654
C12 H25 1.086749
C12 H27 1.089112

Solvation input

CPCM Dielectric -0.01951372Eh

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 -1924.22529154 Eh
Nuclear Repulsion 1293.51899424 Eh
Electronic Energy -3217.74428577 Eh
One Electron Energy -5226.64830693 Eh
Two Electron Energy 2008.90402116 Eh
Potential Energy -3843.86631614 Eh
Kinetic Energy 1919.64102461 Eh
Virial Ratio 2.00238809
Dispersion correction -0.012797787 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.86627 -7.06292 -0.19665
y 0.73765 0.15046 0.88810
z 6.15200 -5.50982 0.64218
μ [Debye] 2.83020

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22529154 Eh
Final Single Point Energy -1924.23808932
CPCM Dielectric -0.01951372 Eh
Nuclear Repulsion 1293.51899424 Eh
Dispersion correction -0.012797787 Eh

Report data Creative Commons License
This HTML file Creative Commons License