GENERAL INFO

Title: Thiometon_CONF98_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390316
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 2.085384
S1 C7 1.821235
S2 C9 1.818025
S2 C8 1.813642
S3 P4 1.926759
P4 O6 1.609797
P4 O5 1.598065
O5 C11 1.429435
O6 C12 1.426350
C7 H14 1.090814
C7 H13 1.091849
C7 C8 1.515152
C8 H16 1.092282
C8 H15 1.090742
C9 C10 1.515485
C9 H18 1.091619
C9 H17 1.090070
C10 H20 1.090950
C10 H21 1.092163
C10 H19 1.090053
C11 H22 1.087490
C11 H24 1.090762
C11 H23 1.089290
C12 H27 1.091593
C12 H26 1.090920
C12 H25 1.087522

Solvation input

CPCM Dielectric -0.01626057Eh

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 -1924.23363556 Eh
Nuclear Repulsion 1309.80737148 Eh
Electronic Energy -3234.04100705 Eh
One Electron Energy -5259.74563757 Eh
Two Electron Energy 2025.70463052 Eh
Potential Energy -3843.86633631 Eh
Kinetic Energy 1919.63270075 Eh
Virial Ratio 2.00239678
Dispersion correction -0.012286690 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.56538 -10.17840 0.38698
y 3.76524 -2.65305 1.11219
z 5.49596 -5.26653 0.22943
μ [Debye] 3.04948

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23363556 Eh
Final Single Point Energy -1924.24592225
CPCM Dielectric -0.01626057 Eh
Nuclear Repulsion 1309.80737148 Eh
Dispersion correction -0.012286690 Eh

Report data Creative Commons License
This HTML file Creative Commons License