GENERAL INFO

Title: etridiazole_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398226
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 1.772109
Cl2 C11 1.755002
Cl3 C11 1.772262
S4 C10 1.734817
S4 N7 1.658537
O5 C10 1.297689
O5 C9 1.450057
N6 C10 1.295172
N6 C8 1.351982
N7 C8 1.290695
C8 C11 1.505612
C9 H13 1.087708
C9 C12 1.508133
C9 H14 1.090697
C12 H16 1.090044
C12 H15 1.089424
C12 H17 1.090766

Solvation input

CPCM Dielectric -0.00911911Eh

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 -2157.13238692 Eh
Nuclear Repulsion 1169.15762015 Eh
Electronic Energy -3326.29000707 Eh
One Electron Energy -5298.34766570 Eh
Two Electron Energy 1972.05765863 Eh
Potential Energy -4310.16777847 Eh
Kinetic Energy 2153.03539154 Eh
Virial Ratio 2.00190289
Dispersion correction -0.006812221 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.76122 22.85782 -1.90340
y -7.39839 6.69049 -0.70790
z 1.20098 -1.33289 -0.13191
μ [Debye] 5.17271

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2157.13238692 Eh
Final Single Point Energy -2157.13919915
CPCM Dielectric -0.00911911 Eh
Nuclear Repulsion 1169.15762015 Eh
Dispersion correction -0.006812221 Eh

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