GENERAL INFO

Title: Thiometon_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390197
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 1.831763
S1 P4 2.083377
S2 C9 1.819523
S2 C8 1.812933
S3 P4 1.924872
P4 O6 1.602442
P4 O5 1.609285
O5 C11 1.434359
O6 C12 1.434839
C7 C8 1.515909
C7 H13 1.090424
C7 H14 1.090059
C8 H16 1.090099
C8 H15 1.089226
C9 C10 1.515621
C9 H18 1.090952
C9 H17 1.091116
C10 H19 1.091264
C10 H20 1.089876
C10 H21 1.090294
C11 H24 1.087228
C11 H23 1.090714
C11 H22 1.090544
C12 H26 1.089691
C12 H25 1.090790
C12 H27 1.086868

Solvation input

CPCM Dielectric -0.02071365Eh

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 -1924.22762346 Eh
Nuclear Repulsion 1281.85102765 Eh
Electronic Energy -3206.07865111 Eh
One Electron Energy -5203.05161223 Eh
Two Electron Energy 1996.97296112 Eh
Potential Energy -3843.83504185 Eh
Kinetic Energy 1919.60741839 Eh
Virial Ratio 2.00240685
Dispersion correction -0.012813293 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.80072 -5.93619 -1.13546
y -1.30606 2.11245 0.80639
z 9.11134 -8.02322 1.08812
μ [Debye] 4.49226

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22762346 Eh
Final Single Point Energy -1924.24043675
CPCM Dielectric -0.02071365 Eh
Nuclear Repulsion 1281.85102765 Eh
Dispersion correction -0.012813293 Eh

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