GENERAL INFO

Title: Thiometon_CONF218_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390448
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 1.837339
S1 P4 2.077292
S2 C9 1.816955
S2 C8 1.817753
S3 P4 1.921307
P4 O6 1.601154
P4 O5 1.601381
O5 C11 1.429152
O6 C12 1.429272
C7 H13 1.090289
C7 H14 1.088112
C7 C8 1.516472
C8 H16 1.090482
C8 H15 1.089829
C9 H17 1.091805
C9 H18 1.091738
C9 C10 1.514763
C10 H20 1.090140
C10 H21 1.092204
C10 H19 1.090412
C11 H23 1.090751
C11 H22 1.091418
C11 H24 1.086982
C12 H25 1.090511
C12 H26 1.091601
C12 H27 1.087097

Solvation input

CPCM Dielectric -0.01867291Eh

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 -1924.23983480 Eh
Nuclear Repulsion 1273.02048690 Eh
Electronic Energy -3197.26032171 Eh
One Electron Energy -5184.83043506 Eh
Two Electron Energy 1987.57011335 Eh
Potential Energy -3843.85331183 Eh
Kinetic Energy 1919.61347703 Eh
Virial Ratio 2.00241005
Dispersion correction -0.012851475 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.79801 -12.44517 1.35284
y 1.53422 -1.43355 0.10066
z 8.95833 -8.23124 0.72709
μ [Debye] 3.91220

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2398348 Eh
Final Single Point Energy -1924.25268628
CPCM Dielectric -0.01867291 Eh
Nuclear Repulsion 1273.0204869 Eh
Dispersion correction -0.012851475 Eh

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