GENERAL INFO

Title: thiabendazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251760
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 1.719118
S1 C13 1.704701
N2 C5 1.366424
N2 C7 1.357374
N2 H20 1.008623
N3 C6 1.372053
N3 C7 1.306923
N4 C8 1.368652
N4 C14 1.290582
C5 C6 1.405506
C5 C9 1.389716
C6 C10 1.394855
C7 C8 1.449364
C8 C13 1.361976
C9 C11 1.383657
C9 H15 1.081823
C10 C12 1.382668
C10 H16 1.082393
C11 C12 1.403855
C11 H17 1.081968
C12 H18 1.082046
C13 H21 1.078670
C14 H19 1.080609

Solvation input

CPCM Dielectric -0.02214708Eh

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 -947.80078914 Eh
Nuclear Repulsion 883.39823292 Eh
Electronic Energy -1831.19902206 Eh
One Electron Energy -3047.57656302 Eh
Two Electron Energy 1216.37754096 Eh
Potential Energy -1892.65247084 Eh
Kinetic Energy 944.85168170 Eh
Virial Ratio 2.00312124
Dispersion correction -0.006641843 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07121 11.16236 1.09115
y -1.55255 0.35910 -1.19345
z -0.00513 0.00224 -0.00288
μ [Debye] 4.11029

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -947.80078914 Eh
Final Single Point Energy -947.80743098
CPCM Dielectric -0.02214708 Eh
Nuclear Repulsion 883.39823292 Eh
Dispersion correction -0.006641843 Eh

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