GENERAL INFO

Title: Thiometon_CONF43_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390369
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 1.828579
S1 P4 2.078484
S2 C9 1.819425
S2 C8 1.813276
S3 P4 1.927329
P4 O5 1.599958
P4 O6 1.603784
O5 C11 1.432689
O6 C12 1.427911
C7 C8 1.516010
C7 H13 1.090281
C7 H14 1.089689
C8 H16 1.090866
C8 H15 1.091376
C9 C10 1.517366
C9 H18 1.090656
C9 H17 1.091313
C10 H20 1.090650
C10 H21 1.090472
C10 H19 1.090709
C11 H22 1.087415
C11 H23 1.090373
C11 H24 1.090817
C12 H26 1.090515
C12 H25 1.087569
C12 H27 1.091584

Solvation input

CPCM Dielectric -0.01498559Eh

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 -1924.23885828 Eh
Nuclear Repulsion 1257.06638766 Eh
Electronic Energy -3181.30524594 Eh
One Electron Energy -5153.57029332 Eh
Two Electron Energy 1972.26504737 Eh
Potential Energy -3843.85771300 Eh
Kinetic Energy 1919.61885472 Eh
Virial Ratio 2.00240673
Dispersion correction -0.011140132 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.89493 -9.73133 -0.83640
y -6.70921 6.47821 -0.23100
z 2.83922 -2.63200 0.20723
μ [Debye] 2.26758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23885828 Eh
Final Single Point Energy -1924.24999841
CPCM Dielectric -0.01498559 Eh
Nuclear Repulsion 1257.06638766 Eh
Dispersion correction -0.011140132 Eh

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