GENERAL INFO

Title: Thiometon_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390365
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 1.824075
S1 P4 2.095138
S2 C8 1.806064
S2 C9 1.816912
S3 P4 1.921337
P4 O5 1.599120
P4 O6 1.603637
O5 C11 1.429984
O6 C12 1.427528
C7 H13 1.090019
C7 H14 1.091081
C7 C8 1.517486
C8 H15 1.093301
C8 H16 1.090972
C9 H17 1.091094
C9 H18 1.089651
C9 C10 1.516280
C10 H21 1.090326
C10 H20 1.089712
C10 H19 1.090697
C11 H24 1.087325
C11 H23 1.091508
C11 H22 1.089686
C12 H25 1.089769
C12 H26 1.089168
C12 H27 1.086915

Solvation input

CPCM Dielectric -0.01637273Eh

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 -1924.23346410 Eh
Nuclear Repulsion 1303.91614142 Eh
Electronic Energy -3228.14960552 Eh
One Electron Energy -5247.75044292 Eh
Two Electron Energy 2019.60083739 Eh
Potential Energy -3843.87160064 Eh
Kinetic Energy 1919.63813654 Eh
Virial Ratio 2.00239385
Dispersion correction -0.012423896 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.67101 -8.50391 0.16710
y -1.45826 2.81919 1.36093
z -5.82108 5.26190 -0.55918
μ [Debye] 3.76387

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2334641 Eh
Final Single Point Energy -1924.245888
CPCM Dielectric -0.01637273 Eh
Nuclear Repulsion 1303.91614142 Eh
Dispersion correction -0.012423896 Eh

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