GENERAL INFO

Title: Thiometon_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390257
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 1.829096
S1 P4 2.077944
S2 C9 1.824097
S2 C8 1.812918
S3 P4 1.928299
P4 O5 1.600154
P4 O6 1.603274
O5 C11 1.435319
O6 C12 1.430221
C7 C8 1.514219
C7 H13 1.089690
C7 H14 1.088662
C8 H16 1.090837
C8 H15 1.091027
C9 H17 1.090319
C9 H18 1.091600
C9 C10 1.515851
C10 H19 1.091646
C10 H21 1.089670
C10 H20 1.089304
C11 H22 1.089403
C11 H23 1.086187
C11 H24 1.090056
C12 H26 1.090121
C12 H27 1.090141
C12 H25 1.086505

Solvation input

CPCM Dielectric -0.01686380Eh

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 -1924.22770016 Eh
Nuclear Repulsion 1267.93539374 Eh
Electronic Energy -3192.16309390 Eh
One Electron Energy -5175.33295443 Eh
Two Electron Energy 1983.16986053 Eh
Potential Energy -3843.86650503 Eh
Kinetic Energy 1919.63880488 Eh
Virial Ratio 2.00239050
Dispersion correction -0.011790439 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.50223 -7.47319 -0.97095
y -6.45930 6.18716 -0.27214
z -0.32331 0.26300 -0.06031
μ [Debye] 2.56766

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22770016 Eh
Final Single Point Energy -1924.2394906
CPCM Dielectric -0.0168638 Eh
Nuclear Repulsion 1267.93539374 Eh
Dispersion correction -0.011790439 Eh

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