GENERAL INFO

Title: etridiazole_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398223
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 1.754746
Cl2 C11 1.771352
Cl3 C11 1.771376
S4 C10 1.741211
S4 N7 1.652276
O5 C10 1.299739
O5 C9 1.443536
N6 C10 1.296111
N6 C8 1.348942
N7 C8 1.292039
C8 C11 1.507130
C9 H13 1.094208
C9 H14 1.094051
C9 C12 1.503465
C12 H16 1.089551
C12 H15 1.089506
C12 H17 1.089939

Solvation input

CPCM Dielectric -0.01424235Eh

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 -2157.13212796 Eh
Nuclear Repulsion 1150.00976422 Eh
Electronic Energy -3307.14189218 Eh
One Electron Energy -5260.03477886 Eh
Two Electron Energy 1952.89288668 Eh
Potential Energy -4310.15672200 Eh
Kinetic Energy 2153.02459404 Eh
Virial Ratio 2.00190780
Dispersion correction -0.005944932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.75490 29.97802 -2.77688
y -2.93129 3.08265 0.15136
z 1.90635 -2.18251 -0.27616
μ [Debye] 7.10352

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2157.13212796 Eh
Final Single Point Energy -2157.13807289
CPCM Dielectric -0.01424235 Eh
Nuclear Repulsion 1150.00976422 Eh
Dispersion correction -0.005944932 Eh

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