GENERAL INFO

Title: Thiometon_CONF116_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390519
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 2.084772
S1 C7 1.827900
S2 C8 1.816809
S2 C9 1.817489
S3 P4 1.924131
P4 O6 1.596679
P4 O5 1.603701
O5 C11 1.429812
O6 C12 1.431096
C7 H14 1.090397
C7 H13 1.089876
C7 C8 1.513168
C8 H15 1.092095
C8 H16 1.089673
C9 H17 1.091080
C9 C10 1.514042
C9 H18 1.091523
C10 H21 1.090525
C10 H19 1.092026
C10 H20 1.089179
C11 H23 1.090473
C11 H24 1.087166
C11 H22 1.090156
C12 H26 1.091232
C12 H25 1.087412
C12 H27 1.089659

Solvation input

CPCM Dielectric -0.01685803Eh

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 -1924.23428281 Eh
Nuclear Repulsion 1291.22742505 Eh
Electronic Energy -3215.46170787 Eh
One Electron Energy -5222.02687288 Eh
Two Electron Energy 2006.56516502 Eh
Potential Energy -3843.86464039 Eh
Kinetic Energy 1919.63035757 Eh
Virial Ratio 2.00239834
Dispersion correction -0.012695049 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.90463 -7.13763 -0.23300
y 0.68654 0.13963 0.82617
z 6.17691 -5.54576 0.63115
μ [Debye] 2.70817

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23428281 Eh
Final Single Point Energy -1924.24697786
CPCM Dielectric -0.01685803 Eh
Nuclear Repulsion 1291.22742505 Eh
Dispersion correction -0.012695049 Eh

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