GENERAL INFO

Title: Thiometon_CONF148_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390496
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 2.071244
S1 C7 1.829001
S2 C8 1.813604
S2 C9 1.818788
S3 P4 1.929564
P4 O5 1.599482
P4 O6 1.604474
O5 C11 1.432604
O6 C12 1.428652
C7 H13 1.091003
C7 C8 1.514772
C7 H14 1.090048
C8 H16 1.092115
C8 H15 1.089057
C9 H17 1.090858
C9 H18 1.091925
C9 C10 1.515170
C10 H20 1.089052
C10 H21 1.089866
C10 H19 1.091212
C11 H23 1.089906
C11 H22 1.089777
C11 H24 1.086894
C12 H26 1.090749
C12 H27 1.091135
C12 H25 1.087542

Solvation input

CPCM Dielectric -0.01593656Eh

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 -1924.23449427 Eh
Nuclear Repulsion 1290.81548629 Eh
Electronic Energy -3215.04998056 Eh
One Electron Energy -5221.23669215 Eh
Two Electron Energy 2006.18671159 Eh
Potential Energy -3843.87287540 Eh
Kinetic Energy 1919.63838113 Eh
Virial Ratio 2.00239426
Dispersion correction -0.012293576 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.26332 -5.98724 -0.72392
y -7.74599 7.53582 -0.21017
z -0.92206 1.03474 0.11267
μ [Debye] 1.93732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23449427 Eh
Final Single Point Energy -1924.24678785
CPCM Dielectric -0.01593656 Eh
Nuclear Repulsion 1290.81548629 Eh
Dispersion correction -0.012293576 Eh

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