GENERAL INFO

Title: Thiometon_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390453
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 2.072290
S1 C7 1.835428
S2 C8 1.813982
S2 C9 1.820403
S3 P4 1.923521
P4 O6 1.607675
P4 O5 1.597943
O5 C11 1.432702
O6 C12 1.425559
C7 C8 1.516098
C7 H13 1.090668
C7 H14 1.087479
C8 H15 1.086867
C8 H16 1.090242
C9 H18 1.091422
C9 H17 1.091779
C9 C10 1.516280
C10 H20 1.089461
C10 H21 1.091470
C10 H19 1.090368
C11 H23 1.090439
C11 H24 1.088496
C11 H22 1.086666
C12 H25 1.090701
C12 H27 1.087619
C12 H26 1.091037

Solvation input

CPCM Dielectric -0.01823457Eh

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 -1924.23817300 Eh
Nuclear Repulsion 1285.90388514 Eh
Electronic Energy -3210.14205814 Eh
One Electron Energy -5210.52824040 Eh
Two Electron Energy 2000.38618226 Eh
Potential Energy -3843.85726256 Eh
Kinetic Energy 1919.61908956 Eh
Virial Ratio 2.00240625
Dispersion correction -0.013614952 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.65526 -10.52010 1.13517
y -0.11928 0.14798 0.02870
z 14.30257 -12.78835 1.51423
μ [Debye] 4.81085

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.238173 Eh
Final Single Point Energy -1924.25178795
CPCM Dielectric -0.01823457 Eh
Nuclear Repulsion 1285.90388514 Eh
Dispersion correction -0.013614952 Eh

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