GENERAL INFO

Title: Thiometon_CONF91_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390322
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 2.080121
S1 C7 1.822422
S2 C8 1.813804
S2 C9 1.817993
S3 P4 1.926829
P4 O6 1.604636
P4 O5 1.599282
O5 C11 1.432739
O6 C12 1.428038
C7 H14 1.091519
C7 C8 1.515283
C7 H13 1.090509
C8 H16 1.090648
C8 H15 1.092477
C9 H17 1.092049
C9 H18 1.088596
C9 C10 1.515078
C10 H21 1.090098
C10 H19 1.092069
C10 H20 1.090547
C11 H22 1.087276
C11 H24 1.090712
C11 H23 1.090467
C12 H25 1.087956
C12 H27 1.091661
C12 H26 1.091138

Solvation input

CPCM Dielectric -0.01503589Eh

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 -1924.23663547 Eh
Nuclear Repulsion 1296.04386103 Eh
Electronic Energy -3220.28049650 Eh
One Electron Energy -5231.61829259 Eh
Two Electron Energy 2011.33779609 Eh
Potential Energy -3843.85974278 Eh
Kinetic Energy 1919.62310730 Eh
Virial Ratio 2.00240335
Dispersion correction -0.012800792 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.10474 -5.77669 -0.67196
y -3.16093 3.07109 -0.08984
z 8.13841 -7.47886 0.65955
μ [Debye] 2.40412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23663547 Eh
Final Single Point Energy -1924.24943626
CPCM Dielectric -0.01503589 Eh
Nuclear Repulsion 1296.04386103 Eh
Dispersion correction -0.012800792 Eh

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