GENERAL INFO

Title: Thiometon_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390342
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 1.835881
S1 P4 2.074770
S2 C8 1.816832
S2 C9 1.817926
S3 P4 1.929170
P4 O5 1.599087
P4 O6 1.604785
O5 C11 1.433108
O6 C12 1.429476
C7 H14 1.090120
C7 H13 1.088281
C7 C8 1.515793
C8 H15 1.090984
C8 H16 1.090395
C9 C10 1.515871
C9 H18 1.092000
C9 H17 1.091619
C10 H21 1.090067
C10 H20 1.092251
C10 H19 1.089789
C11 H23 1.090665
C11 H22 1.090031
C11 H24 1.087381
C12 H27 1.087560
C12 H25 1.090351
C12 H26 1.091626

Solvation input

CPCM Dielectric -0.01504710Eh

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 -1924.23616706 Eh
Nuclear Repulsion 1264.29051023 Eh
Electronic Energy -3188.52667729 Eh
One Electron Energy -5168.05104636 Eh
Two Electron Energy 1979.52436907 Eh
Potential Energy -3843.85433277 Eh
Kinetic Energy 1919.61816571 Eh
Virial Ratio 2.00240569
Dispersion correction -0.011847221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.42335 -7.18931 -0.76595
y -6.24783 5.95352 -0.29431
z 3.56462 -3.21843 0.34619
μ [Debye] 2.26370

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23616706 Eh
Final Single Point Energy -1924.24801428
CPCM Dielectric -0.0150471 Eh
Nuclear Repulsion 1264.29051023 Eh
Dispersion correction -0.011847221 Eh

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