GENERAL INFO

Title: thiabendazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251759
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 1.719110
S1 C13 1.704685
N2 C5 1.372047
N2 C7 1.306939
N3 C6 1.366446
N3 C7 1.357348
N3 H21 1.008627
N4 C8 1.368633
N4 C14 1.290594
C5 C6 1.405511
C5 C9 1.394848
C6 C10 1.389721
C7 C8 1.449346
C8 C13 1.361965
C9 C11 1.382667
C9 H15 1.082391
C10 C12 1.383659
C10 H16 1.081823
C11 C12 1.403854
C11 H17 1.082044
C12 H18 1.081967
C13 H19 1.078652
C14 H20 1.080608

Solvation input

CPCM Dielectric -0.02217191Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -947.80080484 Eh
Nuclear Repulsion 883.39916042 Eh
Electronic Energy -1831.19996526 Eh
One Electron Energy -3047.57914302 Eh
Two Electron Energy 1216.37917776 Eh
Potential Energy -1892.65256399 Eh
Kinetic Energy 944.85175916 Eh
Virial Ratio 2.00312117
Dispersion correction -0.006641840 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07170 11.16155 1.08985
y -1.55092 0.35663 -1.19429
z -0.00002 -0.00064 -0.00066
μ [Debye] 4.10962

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -947.80080484 Eh
Final Single Point Energy -947.80744668
CPCM Dielectric -0.02217191 Eh
Nuclear Repulsion 883.39916042 Eh
Dispersion correction -0.006641840 Eh

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