GENERAL INFO

Title: Thiometon_CONF342_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390385
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 2.067989
S1 C7 1.839036
S2 C8 1.812152
S2 C9 1.818124
S3 P4 1.923170
P4 O6 1.598835
P4 O5 1.607202
O5 C11 1.427987
O6 C12 1.433931
C7 H14 1.089127
C7 C8 1.515749
C7 H13 1.090535
C8 H15 1.089292
C8 H16 1.091489
C9 H18 1.091562
C9 H17 1.090836
C9 C10 1.517352
C10 H21 1.090549
C10 H20 1.090557
C10 H19 1.090515
C11 H22 1.090620
C11 H24 1.091712
C11 H23 1.087333
C12 H27 1.089798
C12 H26 1.086959
C12 H25 1.090987

Solvation input

CPCM Dielectric -0.01811683Eh

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 -1924.23923546 Eh
Nuclear Repulsion 1228.56035255 Eh
Electronic Energy -3152.79958801 Eh
One Electron Energy -5096.34748966 Eh
Two Electron Energy 1943.54790165 Eh
Potential Energy -3843.85125775 Eh
Kinetic Energy 1919.61202229 Eh
Virial Ratio 2.00241049
Dispersion correction -0.010525429 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.16194 -17.79536 1.36658
y 7.23812 -6.39915 0.83897
z 2.84298 -1.97207 0.87090
μ [Debye] 4.63827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23923546 Eh
Final Single Point Energy -1924.24976089
CPCM Dielectric -0.01811683 Eh
Nuclear Repulsion 1228.56035255 Eh
Dispersion correction -0.010525429 Eh

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