GENERAL INFO

Title: Thiometon_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390315
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 2.088995
S1 C7 1.819999
S2 C8 1.806123
S2 C9 1.817549
S3 P4 1.922409
P4 O6 1.602803
P4 O5 1.596454
O5 C11 1.431996
O6 C12 1.428858
C7 H14 1.091642
C7 C8 1.516959
C7 H13 1.090900
C8 H16 1.091143
C8 H15 1.092991
C9 H18 1.090855
C9 C10 1.518276
C9 H17 1.091767
C10 H19 1.090253
C10 H20 1.090623
C10 H21 1.090794
C11 H23 1.087193
C11 H22 1.090500
C11 H24 1.089975
C12 H25 1.087168
C12 H27 1.090728
C12 H26 1.090849

Solvation input

CPCM Dielectric -0.01751691Eh

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 -1924.23690792 Eh
Nuclear Repulsion 1278.21600847 Eh
Electronic Energy -3202.45291639 Eh
One Electron Energy -5196.10024815 Eh
Two Electron Energy 1993.64733176 Eh
Potential Energy -3843.85633301 Eh
Kinetic Energy 1919.61942509 Eh
Virial Ratio 2.00240542
Dispersion correction -0.011561116 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.72867 -14.70957 1.01910
y 7.93022 -6.23762 1.69260
z 1.88126 -2.33414 -0.45287
μ [Debye] 5.15212

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23690792 Eh
Final Single Point Energy -1924.24846904
CPCM Dielectric -0.01751691 Eh
Nuclear Repulsion 1278.21600847 Eh
Dispersion correction -0.011561116 Eh

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