GENERAL INFO

Title: tiadinil_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400607
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
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 C11 1.728698
S2 C13 1.698605
S2 N6 1.675814
O3 C14 1.209488
N4 H20 1.009502
N4 C14 1.364382
N4 C7 1.409748
N5 C15 1.362460
N5 N6 1.263673
C7 C10 1.389131
C7 C9 1.388374
C8 C11 1.393013
C8 C16 1.496463
C8 C12 1.391969
C9 C11 1.384882
C9 H18 1.081936
C10 C12 1.382684
C10 H19 1.081838
C12 H21 1.082554
C13 C15 1.372724
C13 C14 1.484849
C15 C17 1.489313
C16 H24 1.090812
C16 H22 1.090842
C16 H23 1.088485
C17 H25 1.087585
C17 H26 1.088112
C17 H27 1.089394

Total SCF energy

Value Units
Total Energy -1523.12296868 Eh
Nuclear Repulsion 1404.01198181 Eh
Electronic Energy -2927.13495049 Eh
One Electron Energy -4877.54020751 Eh
Two Electron Energy 1950.40525702 Eh
Potential Energy -3042.18750758 Eh
Kinetic Energy 1519.06453889 Eh
Virial Ratio 2.00267166
Dispersion correction -0.012968647 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.29676 -4.68435 -1.38760
y -10.76148 10.02052 -0.74096
z 6.43697 -6.39240 0.04457
μ [Debye] 3.99995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.12296868 Eh
Final Single Point Energy -1523.13593733
Nuclear Repulsion 1404.01198181 Eh
Dispersion correction -0.012968647 Eh

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