GENERAL INFO

Title: chlozolinate_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270860
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C13H11Cl2NO5
Calculation type: Single point
Method:

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 C18 1.722615
Cl2 C19 1.722745
O3 C9 1.413817
O3 C13 1.336784
O4 C17 1.437570
O4 C12 1.315368
O5 C10 1.195049
O6 C12 1.195959
O7 C13 1.184794
N8 C14 1.413085
N8 C13 1.399319
N8 C10 1.373527
C9 C12 1.535540
C9 C10 1.527041
C9 C11 1.514577
C11 H24 1.089434
C11 H23 1.088587
C11 H22 1.086915
C14 C16 1.386979
C14 C15 1.386200
C15 C19 1.384252
C15 H25 1.079827
C16 C18 1.384007
C16 H26 1.080093
C17 C21 1.508563
C17 H28 1.091861
C17 H27 1.091648
C18 C20 1.385342
C19 C20 1.384508
C20 H29 1.080339
C21 H31 1.089562
C21 H30 1.089426
C21 H32 1.089425

Total SCF energy

Value Units
Total Energy -1853.45267926 Eh
Nuclear Repulsion 1944.99017467 Eh
Electronic Energy -3798.44285394 Eh
One Electron Energy -6410.51729138 Eh
Two Electron Energy 2612.07443745 Eh
Potential Energy -3701.95325950 Eh
Kinetic Energy 1848.50058024 Eh
Virial Ratio 2.00267898
Dispersion correction -0.015917729 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -38.80600 37.37769 -1.42831
y 4.07959 -3.29762 0.78197
z -10.44994 9.53755 -0.91239
μ [Debye] 4.74439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1853.45267926 Eh
Nuclear Repulsion 1944.99017467 Eh
Dispersion correction -0.015917729 Eh

Report data Creative Commons License
This HTML file Creative Commons License