GENERAL INFO

Title: Thiometon_CONF260_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390423
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 2.097383
S1 C7 1.830528
S2 C8 1.813523
S2 C9 1.820514
S3 P4 1.921267
P4 O5 1.595231
P4 O6 1.605546
O5 C11 1.431184
O6 C12 1.427197
C7 H14 1.090463
C7 H13 1.088511
C7 C8 1.514706
C8 H16 1.090703
C8 H15 1.091317
C9 H17 1.091114
C9 H18 1.090662
C9 C10 1.516689
C10 H21 1.089930
C10 H19 1.090714
C10 H20 1.090777
C11 H23 1.091600
C11 H24 1.087218
C11 H22 1.089550
C12 H26 1.087375
C12 H27 1.090885
C12 H25 1.091806

Solvation input

CPCM Dielectric -0.01899278Eh

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 -1924.23591670 Eh
Nuclear Repulsion 1238.27875360 Eh
Electronic Energy -3162.51467031 Eh
One Electron Energy -5115.91716451 Eh
Two Electron Energy 1953.40249420 Eh
Potential Energy -3843.85586720 Eh
Kinetic Energy 1919.61995050 Eh
Virial Ratio 2.00240463
Dispersion correction -0.010626280 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.09564 -14.87785 0.21779
y 8.47120 -5.88779 2.58341
z -4.05909 3.65559 -0.40350
μ [Debye] 6.66912

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2359167 Eh
Final Single Point Energy -1924.24654298
CPCM Dielectric -0.01899278 Eh
Nuclear Repulsion 1238.2787536 Eh
Dispersion correction -0.010626280 Eh

Report data Creative Commons License
This HTML file Creative Commons License