GENERAL INFO

Title: Thiometon_CONF212_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390454
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 C7 1.835135
S1 P4 2.075291
S2 C8 1.813451
S2 C9 1.819889
S3 P4 1.923247
P4 O5 1.609316
P4 O6 1.597805
O5 C11 1.427196
O6 C12 1.433950
C7 H14 1.090809
C7 H13 1.087413
C7 C8 1.516288
C8 H15 1.090620
C8 H16 1.088177
C9 H18 1.091693
C9 H17 1.091450
C9 C10 1.515893
C10 H20 1.090114
C10 H19 1.090152
C10 H21 1.091912
C11 H23 1.091934
C11 H22 1.087894
C11 H24 1.091130
C12 H26 1.086960
C12 H25 1.091111
C12 H27 1.089639

Solvation input

CPCM Dielectric -0.01811054Eh

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 -1924.23819628 Eh
Nuclear Repulsion 1285.84089506 Eh
Electronic Energy -3210.07909134 Eh
One Electron Energy -5210.43720733 Eh
Two Electron Energy 2000.35811599 Eh
Potential Energy -3843.84431993 Eh
Kinetic Energy 1919.60612365 Eh
Virial Ratio 2.00241303
Dispersion correction -0.013564067 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.26201 -11.97282 1.28919
y -12.59517 11.27771 -1.31746
z -0.11841 0.01744 -0.10097
μ [Debye] 4.69228

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23819628 Eh
Final Single Point Energy -1924.25176035
CPCM Dielectric -0.01811054 Eh
Nuclear Repulsion 1285.84089506 Eh
Dispersion correction -0.013564067 Eh

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