GENERAL INFO

Title: Thiometon_CONF138_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390504
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 2.086901
S1 C7 1.835895
S2 C9 1.817318
S2 C8 1.812130
S3 P4 1.922521
P4 O5 1.596338
P4 O6 1.603805
O5 C11 1.432361
O6 C12 1.429748
C7 H13 1.089459
C7 H14 1.090526
C7 C8 1.514294
C8 H15 1.091375
C8 H16 1.089941
C9 H17 1.091332
C9 C10 1.514609
C9 H18 1.091093
C10 H19 1.091910
C10 H21 1.090726
C10 H20 1.089860
C11 H23 1.089398
C11 H22 1.087368
C11 H24 1.091118
C12 H26 1.090661
C12 H25 1.086795
C12 H27 1.090303

Solvation input

CPCM Dielectric -0.01898902Eh

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 -1924.23697804 Eh
Nuclear Repulsion 1237.94950836 Eh
Electronic Energy -3162.18648639 Eh
One Electron Energy -5115.33469860 Eh
Two Electron Energy 1953.14821220 Eh
Potential Energy -3843.85682464 Eh
Kinetic Energy 1919.61984660 Eh
Virial Ratio 2.00240523
Dispersion correction -0.010626725 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.87510 -12.86003 0.01508
y 8.91725 -6.43216 2.48509
z -6.96080 6.10847 -0.85232
μ [Debye] 6.67790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23697804 Eh
Final Single Point Energy -1924.24760476
CPCM Dielectric -0.01898902 Eh
Nuclear Repulsion 1237.94950836 Eh
Dispersion correction -0.010626725 Eh

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