GENERAL INFO

Title: Thiometon_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390359
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 2.083942
S1 C7 1.831340
S2 C8 1.813001
S2 C9 1.819175
S3 P4 1.924243
P4 O5 1.601500
P4 O6 1.608503
O5 C11 1.433533
O6 C12 1.432810
C7 H14 1.090111
C7 H13 1.089196
C7 C8 1.515169
C8 H16 1.090003
C8 H15 1.090753
C9 H18 1.091184
C9 H17 1.091438
C9 C10 1.515439
C10 H20 1.091778
C10 H19 1.089770
C10 H21 1.090183
C11 H24 1.090384
C11 H22 1.090880
C11 H23 1.087550
C12 H27 1.090365
C12 H25 1.087362
C12 H26 1.090776

Solvation input

CPCM Dielectric -0.01791727Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.23657122 Eh
Nuclear Repulsion 1280.15600325 Eh
Electronic Energy -3204.39257447 Eh
One Electron Energy -5199.65663247 Eh
Two Electron Energy 1995.26405799 Eh
Potential Energy -3843.84828172 Eh
Kinetic Energy 1919.61171051 Eh
Virial Ratio 2.00240927
Dispersion correction -0.012673407 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.80282 -3.29934 -1.49652
y -5.72805 6.02027 0.29222
z -8.37702 7.46088 -0.91614
μ [Debye] 4.52145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23657122 Eh
Final Single Point Energy -1924.24924463
CPCM Dielectric -0.01791727 Eh
Nuclear Repulsion 1280.15600325 Eh
Dispersion correction -0.012673407 Eh

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