GENERAL INFO

Title: Thiometon_CONF126_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390513
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 1.828862
S1 P4 2.085338
S2 C9 1.819575
S2 C8 1.812914
S3 P4 1.927820
P4 O5 1.606947
P4 O6 1.598048
O5 C11 1.425881
O6 C12 1.433544
C7 C8 1.514765
C7 H13 1.090217
C7 H14 1.088918
C8 H16 1.090039
C8 H15 1.090315
C9 C10 1.516728
C9 H17 1.090891
C9 H18 1.090438
C10 H19 1.090469
C10 H20 1.090494
C10 H21 1.090181
C11 H23 1.090532
C11 H22 1.086449
C11 H24 1.089966
C12 H27 1.090684
C12 H25 1.086820
C12 H26 1.089947

Solvation input

CPCM Dielectric -0.01536384Eh

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 -1924.23707135 Eh
Nuclear Repulsion 1258.67931586 Eh
Electronic Energy -3182.91638721 Eh
One Electron Energy -5156.67775208 Eh
Two Electron Energy 1973.76136487 Eh
Potential Energy -3843.86912200 Eh
Kinetic Energy 1919.63205065 Eh
Virial Ratio 2.00239891
Dispersion correction -0.011566952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.71227 -10.37868 -0.66641
y -6.35717 6.25027 -0.10690
z 4.35917 -3.65712 0.70205
μ [Debye] 2.47536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23707135 Eh
Final Single Point Energy -1924.2486383
CPCM Dielectric -0.01536384 Eh
Nuclear Repulsion 1258.67931586 Eh
Dispersion correction -0.011566952 Eh

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