GENERAL INFO

Title: Thiometon_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390508
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 1.830982
S1 P4 2.085707
S2 C9 1.821147
S2 C8 1.811538
S3 P4 1.922802
P4 O6 1.600819
P4 O5 1.609004
O5 C11 1.432295
O6 C12 1.433140
C7 H13 1.090537
C7 H14 1.089545
C7 C8 1.514828
C8 H16 1.091022
C8 H15 1.090778
C9 C10 1.516753
C9 H18 1.090626
C9 H17 1.091624
C10 H21 1.090072
C10 H19 1.090875
C10 H20 1.090865
C11 H22 1.087428
C11 H24 1.091064
C11 H23 1.090248
C12 H26 1.090385
C12 H25 1.091081
C12 H27 1.087586

Solvation input

CPCM Dielectric -0.01792177Eh

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 -1924.23647054 Eh
Nuclear Repulsion 1258.32435225 Eh
Electronic Energy -3182.56082279 Eh
One Electron Energy -5156.01252937 Eh
Two Electron Energy 1973.45170659 Eh
Potential Energy -3843.84416046 Eh
Kinetic Energy 1919.60768992 Eh
Virial Ratio 2.00241132
Dispersion correction -0.011457947 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.97067 -9.09515 -1.12448
y -1.10685 1.95660 0.84975
z 6.72741 -5.95843 0.76898
μ [Debye] 4.08104

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23647054 Eh
Final Single Point Energy -1924.24792848
CPCM Dielectric -0.01792177 Eh
Nuclear Repulsion 1258.32435225 Eh
Dispersion correction -0.011457947 Eh

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