GENERAL INFO

Title: Thiometon_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390352
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 2.075322
S1 C7 1.836201
S2 C9 1.818531
S2 C8 1.818554
S3 P4 1.929917
P4 O5 1.603231
P4 O6 1.598736
O5 C11 1.429051
O6 C12 1.432778
C7 H14 1.088937
C7 C8 1.515608
C7 H13 1.090158
C8 H16 1.090688
C8 H15 1.090216
C9 H17 1.091925
C9 H18 1.091641
C9 C10 1.515060
C10 H20 1.090118
C10 H21 1.089898
C10 H19 1.092248
C11 H23 1.090558
C11 H22 1.091243
C11 H24 1.087433
C12 H27 1.090148
C12 H25 1.087210
C12 H26 1.090408

Solvation input

CPCM Dielectric -0.01508629Eh

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 -1924.23582471 Eh
Nuclear Repulsion 1266.63253380 Eh
Electronic Energy -3190.86835851 Eh
One Electron Energy -5172.72139093 Eh
Two Electron Energy 1981.85303242 Eh
Potential Energy -3843.85612341 Eh
Kinetic Energy 1919.62029871 Eh
Virial Ratio 2.00240440
Dispersion correction -0.011938228 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.00226 -5.84739 -0.84513
y -7.87917 7.51332 -0.36585
z -2.62636 2.58783 -0.03854
μ [Debye] 2.34283

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23582471 Eh
Final Single Point Energy -1924.24776293
CPCM Dielectric -0.01508629 Eh
Nuclear Repulsion 1266.6325338 Eh
Dispersion correction -0.011938228 Eh

Report data Creative Commons License
This HTML file Creative Commons License