GENERAL INFO

Title: tiadinil_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400605
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H10ClN3OS
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
Cl1 C11 1.735655
S2 C13 1.695484
S2 N6 1.662281
O3 C14 1.218412
N4 C14 1.348554
N4 H20 1.010149
N4 C7 1.399738
N5 N6 1.269063
N5 C15 1.362329
C7 C9 1.392190
C7 C10 1.394297
C8 C11 1.391569
C8 C12 1.392918
C8 C16 1.495818
C9 C11 1.386736
C9 H18 1.077519
C10 H19 1.083631
C10 C12 1.381234
C12 H21 1.082934
C13 C14 1.480816
C13 C15 1.372786
C15 C17 1.487950
C16 H22 1.089161
C16 H24 1.091308
C16 H23 1.091342
C17 H25 1.088393
C17 H27 1.089136
C17 H26 1.092266

Solvation input

CPCM Dielectric -0.02790264Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1523.14868331 Eh
Nuclear Repulsion 1344.15127976 Eh
Electronic Energy -2867.29996307 Eh
One Electron Energy -4757.64374625 Eh
Two Electron Energy 1890.34378318 Eh
Potential Energy -3042.16685471 Eh
Kinetic Energy 1519.01817139 Eh
Virial Ratio 2.00271920
Dispersion correction -0.011136357 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.05443 4.89048 -1.16395
y -18.56567 15.73513 -2.83054
z 0.75696 -0.23818 0.51878
μ [Debye] 7.89017

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1523.14868331 Eh
Final Single Point Energy -1523.15981967
CPCM Dielectric -0.02790264 Eh
Nuclear Repulsion 1344.15127976 Eh
Dispersion correction -0.011136357 Eh

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