Title: Thiometon_CONF180_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390471
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 2.066290
S1 C7 1.838815
S2 C8 1.817665
S2 C9 1.818064
S3 P4 1.922898
P4 O6 1.606867
P4 O5 1.600686
O5 C11 1.433856
O6 C12 1.427340
C7 H13 1.088187
C7 H14 1.090551
C7 C8 1.516620
C8 H15 1.090616
C8 H16 1.089559
C9 H17 1.091606
C9 H18 1.091932
C9 C10 1.515704
C10 H21 1.090119
C10 H20 1.089967
C10 H19 1.092126
C11 H23 1.087020
C11 H22 1.089816
C11 H24 1.090805
C12 H26 1.087243
C12 H25 1.091468
C12 H27 1.090540

Solvation input

CPCM Dielectric -0.01785636Eh

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 -1924.23875797 Eh
Nuclear Repulsion 1271.70054555 Eh
Electronic Energy -3195.93930352 Eh
One Electron Energy -5182.31713249 Eh
Two Electron Energy 1986.37782897 Eh
Potential Energy -3843.85278289 Eh
Kinetic Energy 1919.61402492 Eh
Virial Ratio 2.00240920
Dispersion correction -0.012749352 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

0

Dipole moment

NUC ELEC TOTAL
x 10.09322 -9.30430 0.78892
y 3.13642 -2.63015 0.50627
z 15.11703 -13.23667 1.88036
μ [Debye] 5.34047

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23875797 Eh
Final Single Point Energy -1924.25150732
CPCM Dielectric -0.01785636 Eh
Nuclear Repulsion 1271.70054555 Eh
Dispersion correction -0.012749352 Eh

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