GENERAL INFO

Title: Thiometon_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390279
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 1.830353
S1 P4 2.095834
S2 C8 1.813670
S2 C9 1.818961
S3 P4 1.922322
P4 O6 1.605870
P4 O5 1.596164
O5 C11 1.434501
O6 C12 1.429503
C7 H14 1.089832
C7 H13 1.088605
C7 C8 1.514409
C8 H15 1.090406
C8 H16 1.091064
C9 H18 1.091231
C9 H17 1.090988
C9 C10 1.515156
C10 H21 1.091489
C10 H20 1.089595
C10 H19 1.090254
C11 H22 1.086493
C11 H24 1.091274
C11 H23 1.088940
C12 H25 1.091140
C12 H27 1.090693
C12 H26 1.086860

Solvation input

CPCM Dielectric -0.01985661Eh

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 -1924.22747987 Eh
Nuclear Repulsion 1273.36226440 Eh
Electronic Energy -3197.58974426 Eh
One Electron Energy -5185.94297414 Eh
Two Electron Energy 1988.35322988 Eh
Potential Energy -3843.85505592 Eh
Kinetic Energy 1919.62757605 Eh
Virial Ratio 2.00239625
Dispersion correction -0.012359553 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.30835 -6.30166 -0.99331
y -3.41536 4.19324 0.77788
z -7.72033 6.73522 -0.98512
μ [Debye] 4.06865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22747987 Eh
Final Single Point Energy -1924.23983942
CPCM Dielectric -0.01985661 Eh
Nuclear Repulsion 1273.3622644 Eh
Dispersion correction -0.012359553 Eh

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