GENERAL INFO

Title: Thiometon_CONF236_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390433
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 2.069033
S1 C7 1.837898
S2 C9 1.818388
S2 C8 1.818672
S3 P4 1.923968
P4 O6 1.606943
P4 O5 1.599410
O5 C11 1.433908
O6 C12 1.427531
C7 C8 1.516589
C7 H13 1.090674
C7 H14 1.087602
C8 H15 1.089755
C8 H16 1.090704
C9 H17 1.091896
C9 H18 1.091616
C9 C10 1.515440
C10 H19 1.090075
C10 H21 1.092134
C10 H20 1.089937
C11 H23 1.086882
C11 H22 1.089542
C11 H24 1.090970
C12 H26 1.087378
C12 H25 1.091395
C12 H27 1.090794

Solvation input

CPCM Dielectric -0.01847347Eh

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 -1924.23849206 Eh
Nuclear Repulsion 1275.01860299 Eh
Electronic Energy -3199.25709505 Eh
One Electron Energy -5188.83570288 Eh
Two Electron Energy 1989.57860783 Eh
Potential Energy -3843.84855111 Eh
Kinetic Energy 1919.61005905 Eh
Virial Ratio 2.00241113
Dispersion correction -0.013010768 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.09252 -10.94320 1.14932
y 3.51870 -2.89431 0.62439
z 13.93956 -12.19165 1.74790
μ [Debye] 5.54903

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23849206 Eh
Final Single Point Energy -1924.25150283
CPCM Dielectric -0.01847347 Eh
Nuclear Repulsion 1275.01860299 Eh
Dispersion correction -0.013010768 Eh

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