GENERAL INFO

Title: Thiometon_CONF90_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390162
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 2.083100
S1 C7 1.828576
S2 C8 1.816833
S2 C9 1.817261
S3 P4 1.928038
P4 O5 1.600191
P4 O6 1.605894
O5 C11 1.435293
O6 C12 1.427620
C7 H14 1.090171
C7 H13 1.088079
C7 C8 1.516025
C8 H16 1.090961
C8 H15 1.090593
C9 C10 1.515459
C9 H18 1.091611
C9 H17 1.091073
C10 H19 1.089474
C10 H21 1.091689
C10 H20 1.089232
C11 H23 1.086415
C11 H24 1.090458
C11 H22 1.089304
C12 H25 1.090447
C12 H27 1.086978
C12 H26 1.090952

Solvation input

CPCM Dielectric -0.01814491Eh

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 -1924.22678216 Eh
Nuclear Repulsion 1267.76315216 Eh
Electronic Energy -3191.98993432 Eh
One Electron Energy -5174.86532608 Eh
Two Electron Energy 1982.87539176 Eh
Potential Energy -3843.85891374 Eh
Kinetic Energy 1919.63213158 Eh
Virial Ratio 2.00239351
Dispersion correction -0.012290600 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.68199 -7.40991 -0.72793
y -8.12074 7.56399 -0.55675
z -2.91642 2.35889 -0.55753
μ [Debye] 2.72659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22678216 Eh
Final Single Point Energy -1924.23907276
CPCM Dielectric -0.01814491 Eh
Nuclear Repulsion 1267.76315216 Eh
Dispersion correction -0.012290600 Eh

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