GENERAL INFO

Title: Thiometon_CONF258_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390425
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 2.066161
S1 C7 1.839361
S2 C8 1.817865
S2 C9 1.816557
S3 P4 1.922868
P4 O6 1.600114
P4 O5 1.606755
O5 C11 1.428074
O6 C12 1.434458
C7 H14 1.089150
C7 C8 1.516148
C7 H13 1.089423
C8 H15 1.089075
C8 H16 1.091143
C9 H18 1.091791
C9 H17 1.091556
C9 C10 1.515214
C10 H20 1.091983
C10 H19 1.090575
C10 H21 1.089948
C11 H23 1.087561
C11 H24 1.091492
C11 H22 1.090679
C12 H26 1.090938
C12 H27 1.087037
C12 H25 1.089868

Solvation input

CPCM Dielectric -0.01808319Eh

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 -1924.23828126 Eh
Nuclear Repulsion 1236.64972022 Eh
Electronic Energy -3160.88800148 Eh
One Electron Energy -5112.53850441 Eh
Two Electron Energy 1951.65050293 Eh
Potential Energy -3843.85078548 Eh
Kinetic Energy 1919.61250422 Eh
Virial Ratio 2.00240975
Dispersion correction -0.011094481 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.55300 -15.24641 1.30659
y 6.07829 -5.03930 1.03899
z 1.77388 -1.30980 0.46408
μ [Debye] 4.40402

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23828126 Eh
Final Single Point Energy -1924.24937574
CPCM Dielectric -0.01808319 Eh
Nuclear Repulsion 1236.64972022 Eh
Dispersion correction -0.011094481 Eh

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