GENERAL INFO

Title: Thiometon_CONF237_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390432
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 2.077187
S1 C7 1.838264
S2 C9 1.818114
S2 C8 1.812318
S3 P4 1.921271
P4 O6 1.600715
P4 O5 1.601388
O5 C11 1.429842
O6 C12 1.429230
C7 H13 1.089677
C7 H14 1.090587
C7 C8 1.514521
C8 H15 1.091185
C8 H16 1.089389
C9 H17 1.091687
C9 H18 1.091274
C9 C10 1.514336
C10 H19 1.090001
C10 H20 1.089989
C10 H21 1.091937
C11 H23 1.086619
C11 H22 1.090548
C11 H24 1.091401
C12 H27 1.086989
C12 H26 1.091293
C12 H25 1.090562

Solvation input

CPCM Dielectric -0.01924496Eh

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 -1924.24041767 Eh
Nuclear Repulsion 1268.68617126 Eh
Electronic Energy -3192.92658894 Eh
One Electron Energy -5176.04468620 Eh
Two Electron Energy 1983.11809726 Eh
Potential Energy -3843.84995860 Eh
Kinetic Energy 1919.60954093 Eh
Virial Ratio 2.00241241
Dispersion correction -0.012650085 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.89467 -11.80702 1.08765
y 5.07892 -4.15499 0.92394
z 9.50667 -8.83089 0.67578
μ [Debye] 4.01356

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.24041767 Eh
Final Single Point Energy -1924.25306776
CPCM Dielectric -0.01924496 Eh
Nuclear Repulsion 1268.68617126 Eh
Dispersion correction -0.012650085 Eh

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