GENERAL INFO

Title: Thiometon_CONF269_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390417
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 2.075617
S1 C7 1.836375
S2 C8 1.813305
S2 C9 1.820370
S3 P4 1.927920
P4 O5 1.598401
P4 O6 1.603628
O5 C11 1.432956
O6 C12 1.428972
C7 H13 1.089679
C7 H14 1.090041
C7 C8 1.514750
C8 H15 1.091438
C8 H16 1.090173
C9 H18 1.090826
C9 H17 1.091391
C9 C10 1.516828
C10 H20 1.090484
C10 H21 1.090586
C10 H19 1.090706
C11 H24 1.090464
C11 H22 1.087297
C11 H23 1.090373
C12 H26 1.091271
C12 H25 1.090552
C12 H27 1.087373

Solvation input

CPCM Dielectric -0.01690756Eh

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 -1924.23691215 Eh
Nuclear Repulsion 1229.75154743 Eh
Electronic Energy -3153.98845958 Eh
One Electron Energy -5099.10083137 Eh
Two Electron Energy 1945.11237179 Eh
Potential Energy -3843.85493693 Eh
Kinetic Energy 1919.61802478 Eh
Virial Ratio 2.00240615
Dispersion correction -0.010134781 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 13.77488 -13.88038 -0.10550
y 2.39089 -1.16888 1.22201
z -0.97059 0.60039 -0.37020
μ [Debye] 3.25656

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23691215 Eh
Final Single Point Energy -1924.24704693
CPCM Dielectric -0.01690756 Eh
Nuclear Repulsion 1229.75154743 Eh
Dispersion correction -0.010134781 Eh

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