GENERAL INFO

Title: thiabendazole_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251763
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 1.720410
S1 C13 1.705329
N2 C5 1.370053
N2 C7 1.300663
N3 C6 1.367853
N3 C7 1.362204
N3 H21 1.005808
N4 C8 1.365607
N4 C14 1.288929
C5 C6 1.407440
C5 C9 1.393676
C6 C10 1.389101
C7 C8 1.449740
C8 C13 1.362144
C9 C11 1.380556
C9 H15 1.081501
C10 C12 1.382152
C10 H16 1.082049
C11 C12 1.402251
C11 H17 1.081776
C12 H18 1.081794
C13 H19 1.077460
C14 H20 1.080525

Total SCF energy

Value Units
Total Energy -947.78456325 Eh
Nuclear Repulsion 883.83198509 Eh
Electronic Energy -1831.61654834 Eh
One Electron Energy -3047.92838826 Eh
Two Electron Energy 1216.31183992 Eh
Potential Energy -1892.65796007 Eh
Kinetic Energy 944.87339682 Eh
Virial Ratio 2.00308101
Dispersion correction -0.006640080 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07404 10.88358 0.80954
y -1.55443 0.83465 -0.71978
z 0.00181 -0.00121 0.00060
μ [Debye] 2.75342

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -947.78456325 Eh
Final Single Point Energy -947.79120333
Nuclear Repulsion 883.83198509 Eh
Dispersion correction -0.006640080 Eh

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