GENERAL INFO

Title: Thiometon_CONF177_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390474
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 2.068970
S1 C7 1.836969
S2 C8 1.813982
S2 C9 1.820073
S3 P4 1.924080
P4 O6 1.606919
P4 O5 1.600353
O5 C11 1.435261
O6 C12 1.427766
C7 H13 1.089268
C7 C8 1.517417
C7 H14 1.090140
C8 H15 1.090572
C8 H16 1.088952
C9 H17 1.091159
C9 H18 1.092035
C9 C10 1.515583
C10 H20 1.089916
C10 H21 1.091942
C10 H19 1.090461
C11 H22 1.086683
C11 H24 1.089579
C11 H23 1.091366
C12 H27 1.087458
C12 H26 1.091262
C12 H25 1.090719

Solvation input

CPCM Dielectric -0.01835892Eh

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 -1924.23933449 Eh
Nuclear Repulsion 1275.81337239 Eh
Electronic Energy -3200.05270688 Eh
One Electron Energy -5190.45071518 Eh
Two Electron Energy 1990.39800831 Eh
Potential Energy -3843.84673601 Eh
Kinetic Energy 1919.60740152 Eh
Virial Ratio 2.00241296
Dispersion correction -0.013046310 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.23367 -9.77494 0.45873
y 3.42984 -2.36840 1.06144
z 14.26222 -12.57803 1.68418
μ [Debye] 5.19272

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23933449 Eh
Final Single Point Energy -1924.2523808
CPCM Dielectric -0.01835892 Eh
Nuclear Repulsion 1275.81337239 Eh
Dispersion correction -0.013046310 Eh

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