GENERAL INFO

Title: Thiometon_CONF168_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390480
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 2.075862
S1 C7 1.822194
S2 C9 1.817393
S2 C8 1.807679
S3 P4 1.928849
P4 O5 1.599856
P4 O6 1.604592
O5 C11 1.432447
O6 C12 1.428452
C7 H14 1.091121
C7 C8 1.515645
C7 H13 1.090980
C8 H16 1.090739
C8 H15 1.092185
C9 H18 1.091648
C9 H17 1.091695
C9 C10 1.515689
C10 H20 1.089925
C10 H21 1.090496
C10 H19 1.091951
C11 H24 1.090382
C11 H22 1.087212
C11 H23 1.090425
C12 H25 1.091026
C12 H26 1.087453
C12 H27 1.090820

Solvation input

CPCM Dielectric -0.01805172Eh

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 -1924.23668553 Eh
Nuclear Repulsion 1266.40313266 Eh
Electronic Energy -3190.63981818 Eh
One Electron Energy -5172.72863935 Eh
Two Electron Energy 1982.08882117 Eh
Potential Energy -3843.86196791 Eh
Kinetic Energy 1919.62528238 Eh
Virial Ratio 2.00240224
Dispersion correction -0.011055011 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.48570 -13.10614 0.37956
y -1.88884 1.89244 0.00359
z -0.48538 -0.15271 -0.63809
μ [Debye] 1.88716

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23668553 Eh
Final Single Point Energy -1924.24774054
CPCM Dielectric -0.01805172 Eh
Nuclear Repulsion 1266.40313266 Eh
Dispersion correction -0.011055011 Eh

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