GENERAL INFO

Title: Thiometon_CONF165_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390482
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 2.069138
S1 C7 1.829054
S2 C9 1.816940
S2 C8 1.816709
S3 P4 1.930295
P4 O5 1.600088
P4 O6 1.603927
O5 C11 1.432833
O6 C12 1.428761
C7 H13 1.090876
C7 C8 1.513737
C7 H14 1.090613
C8 H16 1.092091
C8 H15 1.089541
C9 C10 1.514731
C9 H18 1.091279
C9 H17 1.091654
C10 H20 1.090553
C10 H19 1.092257
C10 H21 1.089469
C11 H22 1.090399
C11 H24 1.087186
C11 H23 1.090429
C12 H26 1.090567
C12 H27 1.090908
C12 H25 1.087555

Solvation input

CPCM Dielectric -0.01561955Eh

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 -1924.23419435 Eh
Nuclear Repulsion 1289.44916970 Eh
Electronic Energy -3213.68336405 Eh
One Electron Energy -5218.59791432 Eh
Two Electron Energy 2004.91455027 Eh
Potential Energy -3843.87189849 Eh
Kinetic Energy 1919.63770414 Eh
Virial Ratio 2.00239446
Dispersion correction -0.012509655 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.13547 -4.61619 -0.48072
y -7.42380 7.01571 -0.40810
z -2.47114 2.58669 0.11555
μ [Debye] 1.62951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23419435 Eh
Final Single Point Energy -1924.24670401
CPCM Dielectric -0.01561955 Eh
Nuclear Repulsion 1289.4491697 Eh
Dispersion correction -0.012509655 Eh

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