GENERAL INFO

Title: Thiometon_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390492
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 2.071372
S1 C7 1.829069
S2 C8 1.812659
S2 C9 1.822746
S3 P4 1.928597
P4 O5 1.604307
P4 O6 1.599782
O5 C11 1.429239
O6 C12 1.434082
C7 H14 1.091188
C7 C8 1.512706
C7 H13 1.089782
C8 H15 1.092993
C8 H16 1.089117
C9 H17 1.092099
C9 H18 1.088957
C9 C10 1.514232
C10 H19 1.090592
C10 H21 1.091863
C10 H20 1.090493
C11 H24 1.091570
C11 H22 1.090389
C11 H23 1.087421
C12 H27 1.087097
C12 H26 1.090003
C12 H25 1.090373

Solvation input

CPCM Dielectric -0.01547467Eh

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 -1924.23384278 Eh
Nuclear Repulsion 1294.18342710 Eh
Electronic Energy -3218.41726987 Eh
One Electron Energy -5227.83038448 Eh
Two Electron Energy 2009.41311461 Eh
Potential Energy -3843.86908099 Eh
Kinetic Energy 1919.63523821 Eh
Virial Ratio 2.00239556
Dispersion correction -0.012897106 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.83678 -5.57766 -0.74087
y -5.14908 4.99092 -0.15816
z 4.83786 -4.35265 0.48521
μ [Debye] 2.28668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23384278 Eh
Final Single Point Energy -1924.24673988
CPCM Dielectric -0.01547467 Eh
Nuclear Repulsion 1294.1834271 Eh
Dispersion correction -0.012897106 Eh

Report data Creative Commons License
This HTML file Creative Commons License