GENERAL INFO

Title: etridiazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398225
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H5Cl3N2OS
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 1.772112
Cl2 C11 1.772116
Cl3 C11 1.754497
S4 C10 1.734315
S4 N7 1.656533
O5 C10 1.297076
O5 C9 1.450236
N6 C10 1.295346
N6 C8 1.352686
N7 C8 1.290287
C8 C11 1.506623
C9 H13 1.091173
C9 H14 1.091099
C9 C12 1.502858
C12 H16 1.090244
C12 H17 1.089915
C12 H15 1.089946

Solvation input

CPCM Dielectric -0.00963010Eh

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 -2157.13381616 Eh
Nuclear Repulsion 1154.95258339 Eh
Electronic Energy -3312.08639956 Eh
One Electron Energy -5269.92010264 Eh
Two Electron Energy 1957.83370308 Eh
Potential Energy -4310.17277008 Eh
Kinetic Energy 2153.03895392 Eh
Virial Ratio 2.00190190
Dispersion correction -0.006202853 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.60020 26.66695 -1.93325
y -6.59709 5.92272 -0.67437
z -3.63011 3.23936 -0.39074
μ [Debye] 5.29825

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2157.13381616 Eh
Final Single Point Energy -2157.14001901
CPCM Dielectric -0.0096301 Eh
Nuclear Repulsion 1154.95258339 Eh
Dispersion correction -0.006202853 Eh

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