GENERAL INFO

Title: Thiometon_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390361
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 1.828109
S1 P4 2.084340
S2 C9 1.819330
S2 C8 1.814448
S3 P4 1.927107
P4 O5 1.607144
P4 O6 1.598437
O5 C11 1.426345
O6 C12 1.432567
C7 C8 1.514364
C7 H13 1.090277
C7 H14 1.089130
C8 H16 1.090634
C8 H15 1.090515
C9 C10 1.514844
C9 H18 1.091286
C9 H17 1.091082
C10 H19 1.089422
C10 H20 1.089619
C10 H21 1.091292
C11 H23 1.090798
C11 H22 1.086257
C11 H24 1.090055
C12 H26 1.090765
C12 H27 1.086853
C12 H25 1.090030

Solvation input

CPCM Dielectric -0.01556167Eh

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 -1924.23741667 Eh
Nuclear Repulsion 1272.43104058 Eh
Electronic Energy -3196.66845724 Eh
One Electron Energy -5184.11137239 Eh
Two Electron Energy 1987.44291514 Eh
Potential Energy -3843.87068724 Eh
Kinetic Energy 1919.63327058 Eh
Virial Ratio 2.00239845
Dispersion correction -0.012433385 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.57710 -8.17307 -0.59597
y -6.80064 6.58879 -0.21185
z 6.54280 -5.74307 0.79973
μ [Debye] 2.59168

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23741667 Eh
Final Single Point Energy -1924.24985005
CPCM Dielectric -0.01556167 Eh
Nuclear Repulsion 1272.43104058 Eh
Dispersion correction -0.012433385 Eh

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