GENERAL INFO

Title: Thiometon_CONF313_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390395
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 2.077834
S1 C7 1.837991
S2 C9 1.824244
S2 C8 1.812845
S3 P4 1.921322
P4 O6 1.601558
P4 O5 1.601199
O5 C11 1.428823
O6 C12 1.430274
C7 H13 1.090031
C7 H14 1.088666
C7 C8 1.514807
C8 H15 1.090113
C8 H16 1.091252
C9 H17 1.091022
C9 H18 1.092088
C9 C10 1.516620
C10 H19 1.092094
C10 H20 1.089858
C10 H21 1.090240
C11 H24 1.090656
C11 H22 1.087045
C11 H23 1.091360
C12 H27 1.091645
C12 H26 1.090170
C12 H25 1.087128

Solvation input

CPCM Dielectric -0.01913728Eh

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 -1924.23910463 Eh
Nuclear Repulsion 1266.31275833 Eh
Electronic Energy -3190.55186296 Eh
One Electron Energy -5171.29470571 Eh
Two Electron Energy 1980.74284275 Eh
Potential Energy -3843.85274396 Eh
Kinetic Energy 1919.61363933 Eh
Virial Ratio 2.00240958
Dispersion correction -0.012346281 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.88124 -13.61873 1.26251
y 2.11009 -2.02626 0.08383
z 8.61149 -7.85443 0.75706
μ [Debye] 3.74783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23910463 Eh
Final Single Point Energy -1924.25145091
CPCM Dielectric -0.01913728 Eh
Nuclear Repulsion 1266.31275833 Eh
Dispersion correction -0.012346281 Eh

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