GENERAL INFO

Title: Thiometon_CONF230_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390439
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 2.097313
S1 C7 1.830021
S2 C8 1.812319
S2 C9 1.818854
S3 P4 1.921828
P4 O5 1.595346
P4 O6 1.605296
O5 C11 1.431497
O6 C12 1.428140
C7 H14 1.090482
C7 H13 1.088535
C7 C8 1.514808
C8 H16 1.090856
C8 H15 1.091630
C9 H17 1.091536
C9 H18 1.090813
C9 C10 1.517072
C10 H21 1.090405
C10 H19 1.090531
C10 H20 1.090677
C11 H23 1.091758
C11 H24 1.087141
C11 H22 1.089406
C12 H27 1.087445
C12 H25 1.090947
C12 H26 1.091810

Solvation input

CPCM Dielectric -0.01900034Eh

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 -1924.23637975 Eh
Nuclear Repulsion 1237.09051572 Eh
Electronic Energy -3161.32689547 Eh
One Electron Energy -5113.53135678 Eh
Two Electron Energy 1952.20446131 Eh
Potential Energy -3843.85076446 Eh
Kinetic Energy 1919.61438471 Eh
Virial Ratio 2.00240777
Dispersion correction -0.010629543 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.08144 -14.87898 0.20247
y 8.33882 -5.78981 2.54901
z -5.61973 5.02667 -0.59306
μ [Debye] 6.67199

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23637975 Eh
Final Single Point Energy -1924.24700929
CPCM Dielectric -0.01900034 Eh
Nuclear Repulsion 1237.09051572 Eh
Dispersion correction -0.010629543 Eh

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