GENERAL INFO

Title: tiadinil_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400608
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 1.730366
S2 C13 1.695901
S2 N6 1.667402
O3 C14 1.210089
N4 C14 1.359827
N4 H20 1.006175
N4 C7 1.400446
N5 C15 1.362197
N5 N6 1.265376
C7 C9 1.393122
C7 C10 1.391660
C8 C11 1.391672
C8 C12 1.389808
C8 C16 1.496513
C9 C11 1.381537
C9 H18 1.083429
C10 H19 1.076843
C10 C12 1.385306
C12 H21 1.082836
C13 C14 1.483191
C13 C15 1.372687
C15 C17 1.491849
C16 H22 1.088512
C16 H24 1.090672
C16 H23 1.090630
C17 H25 1.089119
C17 H27 1.087612
C17 H26 1.093011

Total SCF energy

Value Units
Total Energy -1523.12795087 Eh
Nuclear Repulsion 1339.78149445 Eh
Electronic Energy -2862.90944532 Eh
One Electron Energy -4748.81414766 Eh
Two Electron Energy 1885.90470234 Eh
Potential Energy -3042.19388670 Eh
Kinetic Energy 1519.06593583 Eh
Virial Ratio 2.00267402
Dispersion correction -0.011072016 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -8.65724 7.44139 -1.21585
y -3.29647 3.55302 0.25655
z -3.96368 3.49304 -0.47064
μ [Debye] 3.37744

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.12795087 Eh
Final Single Point Energy -1523.13902289
Nuclear Repulsion 1339.78149445 Eh
Dispersion correction -0.011072016 Eh

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