GENERAL INFO

Title: Thiometon_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390429
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 2.086578
S1 C7 1.837098
S2 C9 1.818452
S2 C8 1.818931
S3 P4 1.923087
P4 O6 1.595237
P4 O5 1.602510
O5 C11 1.429758
O6 C12 1.431721
C7 H14 1.089000
C7 C8 1.515959
C7 H13 1.090286
C8 H16 1.091032
C8 H15 1.090212
C9 H17 1.092063
C9 H18 1.091457
C9 C10 1.515513
C10 H21 1.089612
C10 H19 1.089765
C10 H20 1.091900
C11 H22 1.091115
C11 H24 1.090993
C11 H23 1.087485
C12 H25 1.087174
C12 H27 1.089430
C12 H26 1.091146

Solvation input

CPCM Dielectric -0.01640239Eh

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 -1924.23604017 Eh
Nuclear Repulsion 1264.89715964 Eh
Electronic Energy -3189.13319981 Eh
One Electron Energy -5169.21959439 Eh
Two Electron Energy 1980.08639457 Eh
Potential Energy -3843.84718710 Eh
Kinetic Energy 1919.61114693 Eh
Virial Ratio 2.00240929
Dispersion correction -0.011971267 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.56136 -5.69603 -1.13467
y -2.21121 3.02496 0.81375
z -3.75390 3.35420 -0.39970
μ [Debye] 3.69167

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23604017 Eh
Final Single Point Energy -1924.24801144
CPCM Dielectric -0.01640239 Eh
Nuclear Repulsion 1264.89715964 Eh
Dispersion correction -0.011971267 Eh

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