GENERAL INFO

Title: Thiometon_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390530
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 2.097060
S1 C7 1.820544
S2 C9 1.814441
S2 C8 1.807628
S3 P4 1.922119
P4 O5 1.595706
P4 O6 1.605692
O5 C11 1.432025
O6 C12 1.427011
C7 H14 1.090917
C7 H13 1.090487
C7 C8 1.514711
C8 H15 1.091410
C8 H16 1.092499
C9 C10 1.515155
C9 H17 1.091818
C9 H18 1.091724
C10 H20 1.089975
C10 H21 1.091695
C10 H19 1.090710
C11 H22 1.091766
C11 H23 1.087380
C11 H24 1.089603
C12 H27 1.090978
C12 H26 1.087464
C12 H25 1.092130

Solvation input

CPCM Dielectric -0.01856416Eh

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 -1924.23423791 Eh
Nuclear Repulsion 1278.29244725 Eh
Electronic Energy -3202.52668516 Eh
One Electron Energy -5195.95985861 Eh
Two Electron Energy 1993.43317345 Eh
Potential Energy -3843.85949307 Eh
Kinetic Energy 1919.62525515 Eh
Virial Ratio 2.00240098
Dispersion correction -0.012032893 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.97084 -15.58651 1.38433
y 5.10725 -3.73277 1.37448
z -2.59054 2.86173 0.27120
μ [Debye] 5.00618

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23423791 Eh
Final Single Point Energy -1924.24627081
CPCM Dielectric -0.01856416 Eh
Nuclear Repulsion 1278.29244725 Eh
Dispersion correction -0.012032893 Eh

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