GENERAL INFO

Title: Thiometon_CONF164_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390483
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 2.070558
S1 C7 1.828342
S2 C8 1.816230
S2 C9 1.817412
S3 P4 1.929832
P4 O5 1.603736
P4 O6 1.600792
O5 C11 1.428836
O6 C12 1.433868
C7 H14 1.090766
C7 C8 1.513787
C7 H13 1.090479
C8 H15 1.092233
C8 H16 1.089598
C9 H18 1.091747
C9 H17 1.091341
C9 C10 1.514873
C10 H20 1.090783
C10 H21 1.092229
C10 H19 1.089696
C11 H23 1.091115
C11 H24 1.090513
C11 H22 1.087520
C12 H27 1.087109
C12 H26 1.090406
C12 H25 1.090633

Solvation input

CPCM Dielectric -0.01568505Eh

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 -1924.23445512 Eh
Nuclear Repulsion 1288.14342205 Eh
Electronic Energy -3212.37787717 Eh
One Electron Energy -5216.00199445 Eh
Two Electron Energy 2003.62411728 Eh
Potential Energy -3843.86601425 Eh
Kinetic Energy 1919.63155912 Eh
Virial Ratio 2.00239780
Dispersion correction -0.012458532 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.79865 -6.19014 -0.39148
y -6.03897 5.59043 -0.44854
z 4.21479 -3.97102 0.24377
μ [Debye] 1.63521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23445512 Eh
Final Single Point Energy -1924.24691366
CPCM Dielectric -0.01568505 Eh
Nuclear Repulsion 1288.14342205 Eh
Dispersion correction -0.012458532 Eh

Report data Creative Commons License
This HTML file Creative Commons License