GENERAL INFO

Title: Tetradifon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342936
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 1.717358
Cl2 C14 1.714504
Cl3 C16 1.712066
Cl4 C19 1.724538
S5 C9 1.767428
S5 O7 1.455618
S5 C8 1.784755
S5 O6 1.458827
C8 C10 1.391387
C8 C11 1.384771
C9 C13 1.385282
C9 C12 1.388818
C10 C15 1.382640
C11 C14 1.383628
C11 H20 1.081125
C12 H21 1.082584
C12 C17 1.382668
C13 C18 1.385244
C13 H22 1.080781
C14 C16 1.390354
C15 H23 1.081196
C15 C16 1.385755
C17 H24 1.080811
C17 C19 1.388324
C18 H25 1.080882
C18 C19 1.386001

Solvation input

CPCM Dielectric -0.02479424Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2850.41790581 Eh
Nuclear Repulsion 2087.99322280 Eh
Electronic Energy -4938.41112861 Eh
One Electron Energy -8078.34601514 Eh
Two Electron Energy 3139.93488654 Eh
Potential Energy -5694.86728505 Eh
Kinetic Energy 2844.44937924 Eh
Virial Ratio 2.00209831
Dispersion correction -0.014836593 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.49376 -11.32357 0.17019
y -5.15721 7.22712 2.06990
z -0.97580 0.86926 -0.10654
μ [Debye] 5.28597

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2850.41790581 Eh
Final Single Point Energy -2850.4327424
CPCM Dielectric -0.02479424 Eh
Nuclear Repulsion 2087.9932228 Eh
Dispersion correction -0.014836593 Eh

Report data Creative Commons License
This HTML file Creative Commons License