GENERAL INFO

Title: Thiometon_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390211
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 2.084138
S1 C7 1.822178
S2 C9 1.816711
S2 C8 1.806170
S3 P4 1.922698
P4 O5 1.598268
P4 O6 1.604067
O5 C11 1.434217
O6 C12 1.431648
C7 H14 1.090779
C7 C8 1.516322
C7 H13 1.090908
C8 H16 1.090582
C8 H15 1.092193
C9 C10 1.516280
C9 H18 1.091676
C9 H17 1.092193
C10 H21 1.091786
C10 H19 1.090453
C10 H20 1.090891
C11 H22 1.090347
C11 H24 1.089561
C11 H23 1.086755
C12 H26 1.091248
C12 H27 1.087515
C12 H25 1.090897

Solvation input

CPCM Dielectric -0.02088198Eh

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 -1924.22785208 Eh
Nuclear Repulsion 1282.42641796 Eh
Electronic Energy -3206.65427004 Eh
One Electron Energy -5204.59750443 Eh
Two Electron Energy 1997.94323440 Eh
Potential Energy -3843.85340649 Eh
Kinetic Energy 1919.62555441 Eh
Virial Ratio 2.00239750
Dispersion correction -0.011874345 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.74194 -14.72567 1.01627
y 5.07508 -3.43420 1.64088
z -0.80807 0.05244 -0.75563
μ [Debye] 5.26849

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22785208 Eh
Final Single Point Energy -1924.23972642
CPCM Dielectric -0.02088198 Eh
Nuclear Repulsion 1282.42641796 Eh
Dispersion correction -0.011874345 Eh

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