GENERAL INFO

Title: Tetradifon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342938
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H6Cl4O2S
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
Cl1 C10 1.717520
Cl2 C14 1.715134
Cl3 C16 1.712341
Cl4 C19 1.724841
S5 C9 1.769909
S5 O7 1.453076
S5 C8 1.787686
S5 O6 1.456489
C8 C10 1.391569
C8 C11 1.384958
C9 C13 1.385473
C9 C12 1.388855
C10 C15 1.382799
C11 C14 1.383714
C11 H20 1.081615
C12 H21 1.082912
C12 C17 1.382600
C13 C18 1.385156
C13 H22 1.081308
C14 C16 1.390653
C15 H23 1.081486
C15 C16 1.385954
C17 H24 1.081203
C17 C19 1.388589
C18 H25 1.081308
C18 C19 1.386157

Solvation input

CPCM Dielectric -0.02057108Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2850.42586858 Eh
Nuclear Repulsion 2087.26786714 Eh
Electronic Energy -4937.69373572 Eh
One Electron Energy -8076.91987739 Eh
Two Electron Energy 3139.22614166 Eh
Potential Energy -5694.86938661 Eh
Kinetic Energy 2844.44351802 Eh
Virial Ratio 2.00210317
Dispersion correction -0.014827140 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.52000 -11.34534 0.17466
y -5.18198 7.10183 1.91986
z -0.99618 0.90578 -0.09040
μ [Debye] 4.90542

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2850.42586858 Eh
Final Single Point Energy -2850.44069572
CPCM Dielectric -0.02057108 Eh
Nuclear Repulsion 2087.26786714 Eh
Dispersion correction -0.014827140 Eh

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