GENERAL INFO

Title: Thiometon_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390368
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 1.828626
S1 P4 2.079381
S2 C9 1.818914
S2 C8 1.812865
S3 P4 1.926835
P4 O5 1.600578
P4 O6 1.605139
O5 C11 1.434120
O6 C12 1.428997
C7 C8 1.515410
C7 H13 1.090415
C7 H14 1.089858
C8 H16 1.090645
C8 H15 1.091236
C9 H17 1.090728
C9 C10 1.516432
C9 H18 1.090169
C10 H19 1.090466
C10 H20 1.089622
C10 H21 1.089944
C11 H22 1.086917
C11 H23 1.089547
C11 H24 1.090312
C12 H26 1.089513
C12 H25 1.086754
C12 H27 1.090967

Solvation input

CPCM Dielectric -0.01499204Eh

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 -1924.23878823 Eh
Nuclear Repulsion 1256.25640883 Eh
Electronic Energy -3180.49519706 Eh
One Electron Energy -5151.95371770 Eh
Two Electron Energy 1971.45852064 Eh
Potential Energy -3843.86602084 Eh
Kinetic Energy 1919.62723262 Eh
Virial Ratio 2.00240232
Dispersion correction -0.011110515 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.97809 -9.80022 -0.82212
y -6.83813 6.58787 -0.25027
z 2.21255 -2.03057 0.18198
μ [Debye] 2.23279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23878823 Eh
Final Single Point Energy -1924.24989874
CPCM Dielectric -0.01499204 Eh
Nuclear Repulsion 1256.25640883 Eh
Dispersion correction -0.011110515 Eh

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