GENERAL INFO

Title: Thiometon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390373
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 1.820740
S1 P4 2.091002
S2 C8 1.806211
S2 C9 1.816447
S3 P4 1.924623
P4 O6 1.608540
P4 O5 1.593471
O5 C11 1.429200
O6 C12 1.427351
C7 C8 1.515516
C7 H13 1.091064
C7 H14 1.090050
C8 H15 1.091083
C8 H16 1.092962
C9 H17 1.091262
C9 C10 1.514983
C9 H18 1.090432
C10 H20 1.090793
C10 H19 1.092305
C10 H21 1.090243
C11 H24 1.090500
C11 H23 1.087492
C11 H22 1.089701
C12 H26 1.090651
C12 H25 1.090998
C12 H27 1.087387

Solvation input

CPCM Dielectric -0.01696574Eh

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 -1924.23519899 Eh
Nuclear Repulsion 1310.42210502 Eh
Electronic Energy -3234.65730402 Eh
One Electron Energy -5260.87151445 Eh
Two Electron Energy 2026.21421044 Eh
Potential Energy -3843.87675821 Eh
Kinetic Energy 1919.64155921 Eh
Virial Ratio 2.00239297
Dispersion correction -0.012395942 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.95875 -10.81364 0.14511
y 1.90367 -0.45537 1.44829
z -0.76926 0.14698 -0.62228
μ [Debye] 4.02363

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23519899 Eh
Final Single Point Energy -1924.24759494
CPCM Dielectric -0.01696574 Eh
Nuclear Repulsion 1310.42210502 Eh
Dispersion correction -0.012395942 Eh

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