GENERAL INFO

Title: Thiometon_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390181
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 1.836035
S1 P4 2.072292
S2 C8 1.817727
S2 C9 1.817976
S3 P4 1.929564
P4 O5 1.599508
P4 O6 1.603652
O5 C11 1.434015
O6 C12 1.430215
C7 H14 1.089706
C7 H13 1.088235
C7 C8 1.515643
C8 H15 1.090445
C8 H16 1.090268
C9 H18 1.091473
C9 H17 1.091139
C9 C10 1.515674
C10 H21 1.089552
C10 H19 1.089581
C10 H20 1.091767
C11 H23 1.089772
C11 H22 1.090057
C11 H24 1.086579
C12 H26 1.090287
C12 H25 1.090340
C12 H27 1.086797

Solvation input

CPCM Dielectric -0.01701458Eh

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 -1924.22645348 Eh
Nuclear Repulsion 1263.98175344 Eh
Electronic Energy -3188.20820692 Eh
One Electron Energy -5167.51534631 Eh
Two Electron Energy 1979.30713939 Eh
Potential Energy -3843.85897596 Eh
Kinetic Energy 1919.63252248 Eh
Virial Ratio 2.00239313
Dispersion correction -0.011781491 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.12676 -6.95500 -0.82824
y -6.26859 5.96279 -0.30580
z 3.42320 -3.13028 0.29291
μ [Debye] 2.36442

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22645348 Eh
Final Single Point Energy -1924.23823497
CPCM Dielectric -0.01701458 Eh
Nuclear Repulsion 1263.98175344 Eh
Dispersion correction -0.011781491 Eh

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