GENERAL INFO

Title: Thiometon_CONF145_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390499
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 2.098201
S1 C7 1.830056
S2 C9 1.818888
S2 C8 1.813384
S3 P4 1.920742
P4 O5 1.594568
P4 O6 1.605880
O5 C11 1.431497
O6 C12 1.427251
C7 H14 1.090791
C7 H13 1.088431
C7 C8 1.514372
C8 H16 1.090663
C8 H15 1.090979
C9 H18 1.091452
C9 H17 1.091590
C9 C10 1.515623
C10 H19 1.092005
C10 H21 1.090591
C10 H20 1.089931
C11 H22 1.091571
C11 H23 1.087277
C11 H24 1.089561
C12 H26 1.091208
C12 H25 1.087408
C12 H27 1.091767

Solvation input

CPCM Dielectric -0.01931745Eh

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 -1924.23630865 Eh
Nuclear Repulsion 1244.89138470 Eh
Electronic Energy -3169.12769335 Eh
One Electron Energy -5129.05611453 Eh
Two Electron Energy 1959.92842118 Eh
Potential Energy -3843.85380395 Eh
Kinetic Energy 1919.61749529 Eh
Virial Ratio 2.00240611
Dispersion correction -0.011045358 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.48275 -13.11891 0.36385
y 9.85480 -7.36715 2.48765
z -8.87473 8.03141 -0.84331
μ [Debye] 6.74030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23630865 Eh
Final Single Point Energy -1924.24735401
CPCM Dielectric -0.01931745 Eh
Nuclear Repulsion 1244.8913847 Eh
Dispersion correction -0.011045358 Eh

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