GENERAL INFO

Title: thiabendazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396644
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
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 C13 1.705364
S1 C14 1.721507
N2 C7 1.305393
N2 C5 1.370962
N3 C7 1.357636
N3 H21 1.008916
N3 C6 1.366285
N4 C8 1.367115
N4 C14 1.289471
C5 C9 1.394955
C5 C6 1.407126
C6 C10 1.389997
C7 C8 1.450420
C8 C13 1.362023
C9 C11 1.382405
C9 H15 1.082658
C10 H16 1.082223
C10 C12 1.383585
C11 H17 1.082385
C11 C12 1.403681
C12 H18 1.082325
C13 H19 1.079106
C14 H20 1.081315

Solvation input

CPCM Dielectric -0.01932454Eh

Parameters:
Epsilon 9.8629
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 -947.80228076 Eh
Nuclear Repulsion 883.33641409 Eh
Electronic Energy -1831.13869485 Eh
One Electron Energy -3047.39876355 Eh
Two Electron Energy 1216.26006869 Eh
Potential Energy -1892.64972758 Eh
Kinetic Energy 944.84744681 Eh
Virial Ratio 2.00312731
Dispersion correction -0.006642010 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07516 11.13299 1.05783
y -1.55305 0.42138 -1.13167
z 0.00020 -0.00072 -0.00052
μ [Debye] 3.93747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -947.80228076 Eh
Final Single Point Energy -947.80892277
CPCM Dielectric -0.01932454 Eh
Nuclear Repulsion 883.33641409 Eh
Dispersion correction -0.006642010 Eh

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