GENERAL INFO

Title: Thiometon_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390424
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 2.087443
S1 C7 1.835527
S2 C9 1.818072
S2 C8 1.818043
S3 P4 1.923292
P4 O6 1.596277
P4 O5 1.602207
O5 C11 1.429223
O6 C12 1.432033
C7 H14 1.088715
C7 C8 1.516362
C7 H13 1.090435
C8 H16 1.091041
C8 H15 1.090090
C9 H17 1.092131
C9 H18 1.091371
C9 C10 1.515654
C10 H19 1.091959
C10 H21 1.089780
C10 H20 1.089541
C11 H22 1.091191
C11 H24 1.091020
C11 H23 1.087592
C12 H26 1.087196
C12 H25 1.089578
C12 H27 1.091545

Solvation input

CPCM Dielectric -0.01620538Eh

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 -1924.23614444 Eh
Nuclear Repulsion 1263.02069851 Eh
Electronic Energy -3187.25684295 Eh
One Electron Energy -5165.47467398 Eh
Two Electron Energy 1978.21783103 Eh
Potential Energy -3843.84738362 Eh
Kinetic Energy 1919.61123918 Eh
Virial Ratio 2.00240929
Dispersion correction -0.011840572 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.13568 -6.20254 -1.06686
y -1.64958 2.54773 0.89815
z -2.67573 2.44129 -0.23444
μ [Debye] 3.59450

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23614444 Eh
Final Single Point Energy -1924.24798501
CPCM Dielectric -0.01620538 Eh
Nuclear Repulsion 1263.02069851 Eh
Dispersion correction -0.011840572 Eh

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