GENERAL INFO

Title: Thiometon_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390337
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 2.094652
S1 C7 1.824613
S2 C8 1.812452
S2 C9 1.817602
S3 P4 1.920790
P4 O5 1.597555
P4 O6 1.604293
O5 C11 1.432013
O6 C12 1.428917
C7 H14 1.090847
C7 C8 1.514557
C7 H13 1.090659
C8 H16 1.090676
C8 H15 1.092720
C9 H17 1.091902
C9 H18 1.088251
C9 C10 1.514763
C10 H20 1.089725
C10 H21 1.091650
C10 H19 1.090113
C11 H23 1.086906
C11 H24 1.089496
C11 H22 1.091156
C12 H27 1.090603
C12 H26 1.087128
C12 H25 1.090931

Solvation input

CPCM Dielectric -0.01709831Eh

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 -1924.23550333 Eh
Nuclear Repulsion 1297.49275491 Eh
Electronic Energy -3221.72825825 Eh
One Electron Energy -5234.17002266 Eh
Two Electron Energy 2012.44176441 Eh
Potential Energy -3843.85623561 Eh
Kinetic Energy 1919.62073227 Eh
Virial Ratio 2.00240400
Dispersion correction -0.013302932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.75348 -6.30930 -0.55582
y 2.76904 -1.55735 1.21169
z 8.68794 -7.78257 0.90538
μ [Debye] 4.09604

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23550333 Eh
Final Single Point Energy -1924.24880627
CPCM Dielectric -0.01709831 Eh
Nuclear Repulsion 1297.49275491 Eh
Dispersion correction -0.013302932 Eh

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