GENERAL INFO

Title: Thiometon_CONF224_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390443
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 2.087605
S1 C7 1.834963
S2 C8 1.813625
S2 C9 1.819138
S3 P4 1.921772
P4 O5 1.596634
P4 O6 1.601641
O5 C11 1.431284
O6 C12 1.429638
C7 H13 1.088890
C7 H14 1.089573
C7 C8 1.515453
C8 H15 1.091413
C8 H16 1.090428
C9 H18 1.090949
C9 H17 1.091447
C9 C10 1.517723
C10 H20 1.090451
C10 H21 1.090506
C10 H19 1.090673
C11 H22 1.089610
C11 H24 1.087253
C11 H23 1.091221
C12 H25 1.087272
C12 H26 1.091000
C12 H27 1.090649

Solvation input

CPCM Dielectric -0.01872598Eh

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 -1924.23708012 Eh
Nuclear Repulsion 1230.54730142 Eh
Electronic Energy -3154.78438154 Eh
One Electron Energy -5100.57594970 Eh
Two Electron Energy 1945.79156816 Eh
Potential Energy -3843.84595386 Eh
Kinetic Energy 1919.60887374 Eh
Virial Ratio 2.00241102
Dispersion correction -0.010293038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.54237 -14.56036 -0.01799
y 8.92393 -6.30385 2.62008
z -1.52341 1.26474 -0.25867
μ [Debye] 6.69224

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23708012 Eh
Final Single Point Energy -1924.24737316
CPCM Dielectric -0.01872598 Eh
Nuclear Repulsion 1230.54730142 Eh
Dispersion correction -0.010293038 Eh

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