GENERAL INFO

Title: tiadinil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400609
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 1.730705
S2 N6 1.683595
S2 C13 1.701771
O3 C14 1.210156
N4 C14 1.362288
N4 H20 1.006911
N4 C7 1.400853
N5 N6 1.259380
N5 C15 1.363227
C7 C10 1.393756
C7 C9 1.391731
C8 C12 1.390781
C8 C11 1.391031
C8 C16 1.496593
C9 H18 1.076906
C9 C11 1.385865
C10 H19 1.083991
C10 C12 1.380782
C12 H21 1.082649
C13 C14 1.484833
C13 C15 1.375821
C15 C17 1.488261
C16 H22 1.090565
C16 H24 1.090644
C16 H23 1.088723
C17 H27 1.087304
C17 H26 1.088366
C17 H25 1.088460

Total SCF energy

Value Units
Total Energy -1523.12784447 Eh
Nuclear Repulsion 1341.29675357 Eh
Electronic Energy -2864.42459804 Eh
One Electron Energy -4752.10892831 Eh
Two Electron Energy 1887.68433028 Eh
Potential Energy -3042.17999263 Eh
Kinetic Energy 1519.05214817 Eh
Virial Ratio 2.00268305
Dispersion correction -0.010825169 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.75049 4.68891 -1.06158
y 1.94959 -0.94307 1.00652
z 0.23599 -0.15943 0.07655
μ [Debye] 3.72344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.12784447 Eh
Final Single Point Energy -1523.13866964
Nuclear Repulsion 1341.29675357 Eh
Dispersion correction -0.010825169 Eh

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