GENERAL INFO

Title: Thiometon_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390260
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 2.085125
S1 C7 1.818980
S2 C8 1.807360
S2 C9 1.815749
S3 P4 1.928055
P4 O6 1.610108
P4 O5 1.594365
O5 C11 1.428464
O6 C12 1.428600
C7 H14 1.090851
C7 C8 1.514340
C7 H13 1.091482
C8 H15 1.090464
C8 H16 1.092144
C9 H17 1.091137
C9 C10 1.515478
C9 H18 1.090481
C10 H20 1.090309
C10 H19 1.091438
C10 H21 1.089421
C11 H22 1.087773
C11 H23 1.088246
C11 H24 1.085591
C12 H27 1.090167
C12 H25 1.086266
C12 H26 1.089877

Solvation input

CPCM Dielectric -0.01896616Eh

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 -1924.22492831 Eh
Nuclear Repulsion 1312.48229011 Eh
Electronic Energy -3236.70721842 Eh
One Electron Energy -5265.07929393 Eh
Two Electron Energy 2028.37207552 Eh
Potential Energy -3843.88610072 Eh
Kinetic Energy 1919.66117241 Eh
Virial Ratio 2.00237738
Dispersion correction -0.012388779 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.38762 -12.52431 0.86331
y -3.94950 4.00382 0.05431
z -0.55365 -0.20139 -0.75504
μ [Debye] 2.91847

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22492831 Eh
Final Single Point Energy -1924.23731709
CPCM Dielectric -0.01896616 Eh
Nuclear Repulsion 1312.48229011 Eh
Dispersion correction -0.012388779 Eh

Report data Creative Commons License
This HTML file Creative Commons License