GENERAL INFO

Title: Thiometon_CONF98_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390157
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 2.085474
S1 C7 1.820358
S2 C9 1.816773
S2 C8 1.812724
S3 P4 1.926664
P4 O6 1.610937
P4 O5 1.599268
O5 C11 1.433438
O6 C12 1.429487
C7 H14 1.090581
C7 H13 1.091396
C7 C8 1.515059
C8 H16 1.091846
C8 H15 1.090698
C9 C10 1.515476
C9 H18 1.091409
C9 H17 1.089887
C10 H20 1.090707
C10 H21 1.091779
C10 H19 1.089830
C11 H22 1.086982
C11 H24 1.089978
C11 H23 1.088853
C12 H27 1.091173
C12 H26 1.090625
C12 H25 1.086758

Solvation input

CPCM Dielectric -0.01897816Eh

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 -1924.22439328 Eh
Nuclear Repulsion 1312.01168832 Eh
Electronic Energy -3236.23608161 Eh
One Electron Energy -5264.22238167 Eh
Two Electron Energy 2027.98630007 Eh
Potential Energy -3843.86126849 Eh
Kinetic Energy 1919.63687521 Eh
Virial Ratio 2.00238978
Dispersion correction -0.012385945 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.85086 -10.33894 0.51192
y 3.69201 -2.55230 1.13971
z 5.39559 -5.23171 0.16388
μ [Debye] 3.20292

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22439328 Eh
Final Single Point Energy -1924.23677923
CPCM Dielectric -0.01897816 Eh
Nuclear Repulsion 1312.01168832 Eh
Dispersion correction -0.012385945 Eh

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