GENERAL INFO

Title: thiabendazole_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251764
Program: Orca 4.2.1 - RELEASE
Author: Pla Terrada, Paula
Formula: C10H7N3S
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
S1 C14 1.720391
S1 C13 1.705345
N2 C5 1.367837
N2 C7 1.362204
N2 H20 1.005810
N3 C6 1.370070
N3 C7 1.300667
N4 C8 1.365609
N4 C14 1.288927
C5 C6 1.407442
C5 C9 1.389098
C6 C10 1.393681
C7 C8 1.449744
C8 C13 1.362145
C9 C11 1.382145
C9 H15 1.082048
C10 C12 1.380558
C10 H16 1.081500
C11 C12 1.402252
C11 H17 1.081793
C12 H18 1.081775
C13 H21 1.077457
C14 H19 1.080524

Total SCF energy

Value Units
Total Energy -947.78456346 Eh
Nuclear Repulsion 883.83330139 Eh
Electronic Energy -1831.61786485 Eh
One Electron Energy -3047.93092641 Eh
Two Electron Energy 1216.31306156 Eh
Potential Energy -1892.65797089 Eh
Kinetic Energy 944.87340743 Eh
Virial Ratio 2.00308100
Dispersion correction -0.006640090 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07362 10.88368 0.81006
y -1.55584 0.83589 -0.71995
z -0.00277 0.00178 -0.00099
μ [Debye] 2.75469

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -947.78456346 Eh
Final Single Point Energy -947.79120355
Nuclear Repulsion 883.83330139 Eh
Dispersion correction -0.006640090 Eh

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