GENERAL INFO

Title: Thiometon_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390526
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 2.090708
S1 C7 1.828925
S2 C8 1.813195
S2 C9 1.822208
S3 P4 1.920063
P4 O6 1.602180
P4 O5 1.596253
O5 C11 1.431145
O6 C12 1.429587
C7 H14 1.088988
C7 C8 1.515927
C7 H13 1.089861
C8 H16 1.090931
C8 H15 1.091109
C9 H18 1.091215
C9 H17 1.091547
C9 C10 1.517128
C10 H19 1.090144
C10 H20 1.089683
C10 H21 1.092105
C11 H24 1.089572
C11 H23 1.087185
C11 H22 1.091441
C12 H25 1.091089
C12 H27 1.087359
C12 H26 1.090506

Solvation input

CPCM Dielectric -0.01910725Eh

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 -1924.23703987 Eh
Nuclear Repulsion 1248.94858476 Eh
Electronic Energy -3173.18562463 Eh
One Electron Energy -5137.28183664 Eh
Two Electron Energy 1964.09621201 Eh
Potential Energy -3843.85084985 Eh
Kinetic Energy 1919.61380998 Eh
Virial Ratio 2.00240842
Dispersion correction -0.011251022 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.09211 -12.13262 -0.04051
y 8.50040 -6.03607 2.46433
z -4.53375 3.77636 -0.75738
μ [Debye] 6.55379

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23703987 Eh
Final Single Point Energy -1924.24829089
CPCM Dielectric -0.01910725 Eh
Nuclear Repulsion 1248.94858476 Eh
Dispersion correction -0.011251022 Eh

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