GENERAL INFO

Title: thiabendazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251762
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 1.721519
S1 C13 1.705374
N2 C5 1.366258
N2 C7 1.357634
N2 H20 1.008915
N3 C6 1.370986
N3 C7 1.305392
N4 C8 1.367129
N4 C14 1.289456
C5 C6 1.407124
C5 C9 1.389993
C6 C10 1.394963
C7 C8 1.450426
C8 C13 1.362018
C9 C11 1.383578
C9 H15 1.082223
C10 C12 1.382410
C10 H16 1.082660
C11 C12 1.403682
C11 H17 1.082326
C12 H18 1.082387
C13 H21 1.079109
C14 H19 1.081318

Solvation input

CPCM Dielectric -0.01932328Eh

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 -947.80227979 Eh
Nuclear Repulsion 883.33777188 Eh
Electronic Energy -1831.14005167 Eh
One Electron Energy -3047.40134515 Eh
Two Electron Energy 1216.26129348 Eh
Potential Energy -1892.64972101 Eh
Kinetic Energy 944.84744122 Eh
Virial Ratio 2.00312732
Dispersion correction -0.006642014 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.07464 11.13322 1.05858
y -1.55472 0.42272 -1.13200
z -0.00482 0.00233 -0.00249
μ [Debye] 3.93940

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -947.80227979 Eh
Final Single Point Energy -947.8089218
CPCM Dielectric -0.01932328 Eh
Nuclear Repulsion 883.33777188 Eh
Dispersion correction -0.006642014 Eh

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