GENERAL INFO

Title: tiadinil_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400610
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 1.730325
S2 N6 1.665006
S2 C13 1.697449
O3 C14 1.211247
N4 C14 1.358914
N4 H20 1.005663
N4 C7 1.400277
N5 N6 1.266726
N5 C15 1.361982
C7 C9 1.391552
C7 C10 1.393444
C8 C16 1.496724
C8 C12 1.390606
C8 C11 1.391614
C9 C11 1.386191
C9 H18 1.077419
C10 H19 1.084102
C10 C12 1.380810
C12 H21 1.082634
C13 C14 1.482748
C13 C15 1.373195
C15 C17 1.492354
C16 H22 1.090573
C16 H24 1.088712
C16 H23 1.090677
C17 H26 1.087525
C17 H27 1.090107
C17 H25 1.093249

Total SCF energy

Value Units
Total Energy -1523.12772868 Eh
Nuclear Repulsion 1343.95661386 Eh
Electronic Energy -2867.08434254 Eh
One Electron Energy -4757.27148144 Eh
Two Electron Energy 1890.18713890 Eh
Potential Energy -3042.18142923 Eh
Kinetic Energy 1519.05370055 Eh
Virial Ratio 2.00268195
Dispersion correction -0.011060515 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.93074 5.07884 -0.85190
y -19.04376 17.17273 -1.87103
z -0.26558 0.11989 -0.14569
μ [Debye] 5.23863

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.12772868 Eh
Final Single Point Energy -1523.13878919
Nuclear Repulsion 1343.95661386 Eh
Dispersion correction -0.011060515 Eh

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