GENERAL INFO

Title: Thiometon_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390363
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 2.077597
S1 C7 1.835867
S2 C9 1.819049
S2 C8 1.814093
S3 P4 1.927870
P4 O6 1.599710
P4 O5 1.603852
O5 C11 1.428975
O6 C12 1.433637
C7 H14 1.089274
C7 C8 1.514800
C7 H13 1.089784
C8 H16 1.090946
C8 H15 1.090095
C9 C10 1.515359
C9 H18 1.091442
C9 H17 1.091346
C10 H19 1.090015
C10 H20 1.090185
C10 H21 1.092040
C11 H22 1.091483
C11 H24 1.087335
C11 H23 1.090109
C12 H27 1.090509
C12 H25 1.090120
C12 H26 1.087298

Solvation input

CPCM Dielectric -0.01497947Eh

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 -1924.23743120 Eh
Nuclear Repulsion 1266.85874540 Eh
Electronic Energy -3191.09617659 Eh
One Electron Energy -5173.17364507 Eh
Two Electron Energy 1982.07746847 Eh
Potential Energy -3843.85966895 Eh
Kinetic Energy 1919.62223776 Eh
Virial Ratio 2.00240422
Dispersion correction -0.011740572 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.52627 -7.40752 -0.88125
y -7.74129 7.44796 -0.29333
z 1.62432 -1.45996 0.16436
μ [Debye] 2.39746

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2374312 Eh
Final Single Point Energy -1924.24917177
CPCM Dielectric -0.01497947 Eh
Nuclear Repulsion 1266.8587454 Eh
Dispersion correction -0.011740572 Eh

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