GENERAL INFO

Title: Thiometon_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390258
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 1.830679
S1 P4 2.076927
S2 C9 1.816054
S2 C8 1.815466
S3 P4 1.927170
P4 O5 1.601122
P4 O6 1.605812
O5 C11 1.436302
O6 C12 1.432160
C7 C8 1.516473
C7 H13 1.090362
C7 H14 1.088592
C8 H16 1.090464
C8 H15 1.091219
C9 H17 1.091622
C9 H18 1.091621
C9 C10 1.515391
C10 H19 1.091798
C10 H21 1.089730
C10 H20 1.089661
C11 H22 1.086736
C11 H23 1.089668
C11 H24 1.090211
C12 H26 1.091348
C12 H25 1.090057
C12 H27 1.086980

Solvation input

CPCM Dielectric -0.01712686Eh

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 -1924.22796368 Eh
Nuclear Repulsion 1269.28431828 Eh
Electronic Energy -3193.51228197 Eh
One Electron Energy -5178.08175573 Eh
Two Electron Energy 1984.56947377 Eh
Potential Energy -3843.85362033 Eh
Kinetic Energy 1919.62565665 Eh
Virial Ratio 2.00239750
Dispersion correction -0.011935361 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.64155 -7.37045 -0.72890
y -6.92603 6.60080 -0.32522
z 1.91869 -1.62057 0.29812
μ [Debye] 2.16566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22796368 Eh
Final Single Point Energy -1924.23989904
CPCM Dielectric -0.01712686 Eh
Nuclear Repulsion 1269.28431828 Eh
Dispersion correction -0.011935361 Eh

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