GENERAL INFO

Title: Thiometon_CONF214_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390452
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 2.067744
S1 C7 1.836578
S2 C9 1.819090
S2 C8 1.814527
S3 P4 1.922942
P4 O6 1.606890
P4 O5 1.599052
O5 C11 1.433853
O6 C12 1.427581
C7 C8 1.515117
C7 H13 1.090723
C7 H14 1.088152
C8 H15 1.088178
C8 H16 1.091097
C9 H17 1.091034
C9 H18 1.091703
C9 C10 1.515346
C10 H20 1.090499
C10 H21 1.092010
C10 H19 1.089962
C11 H24 1.091023
C11 H22 1.089844
C11 H23 1.087116
C12 H25 1.087218
C12 H26 1.090299
C12 H27 1.091622

Solvation input

CPCM Dielectric -0.01857571Eh

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 -1924.23935849 Eh
Nuclear Repulsion 1274.53549806 Eh
Electronic Energy -3198.77485654 Eh
One Electron Energy -5187.81684069 Eh
Two Electron Energy 1989.04198415 Eh
Potential Energy -3843.85045783 Eh
Kinetic Energy 1919.61109935 Eh
Virial Ratio 2.00241104
Dispersion correction -0.012879839 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.17326 -10.98372 1.18954
y -0.55164 0.33769 -0.21395
z 14.72261 -13.07886 1.64375
μ [Debye] 5.18596

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23935849 Eh
Final Single Point Energy -1924.25223832
CPCM Dielectric -0.01857571 Eh
Nuclear Repulsion 1274.53549806 Eh
Dispersion correction -0.012879839 Eh

Report data Creative Commons License
This HTML file Creative Commons License