GENERAL INFO

Title: tecloftalam_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400728
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C14H5Cl6NO3
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 C14 1.714243
Cl2 C15 1.711721
Cl3 C17 1.704022
Cl4 C18 1.704854
Cl5 C19 1.725413
Cl6 C22 1.718138
O7 C13 1.205901
O8 C21 1.322075
O8 H29 0.967377
O9 C21 1.197283
N10 C13 1.355390
N10 C16 1.392019
N10 H25 1.008681
C11 C13 1.511327
C11 C14 1.385803
C11 C12 1.390973
C12 C15 1.388353
C12 C21 1.496998
C14 C17 1.393207
C15 C18 1.394176
C16 C19 1.402346
C16 C20 1.393618
C17 C18 1.392077
C19 C22 1.388505
C20 C23 1.383427
C20 H26 1.076653
C22 C24 1.384736
C23 C24 1.382381
C23 H27 1.081225
C24 H28 1.080295

Total SCF energy

Value Units
Total Energy -3578.28520116 Eh
Nuclear Repulsion 2982.98423249 Eh
Electronic Energy -6561.26943365 Eh
One Electron Energy -10867.12708662 Eh
Two Electron Energy 4305.85765297 Eh
Potential Energy -7149.56868295 Eh
Kinetic Energy 3571.28348179 Eh
Virial Ratio 2.00196056
Dispersion correction -0.017534170 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.70114 17.92540 0.22426
y 16.87442 -16.46406 0.41035
z -8.70834 8.68771 -0.02063
μ [Debye] 1.18979

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.28520116 Eh
Final Single Point Energy -3578.30273533
Nuclear Repulsion 2982.98423249 Eh
Dispersion correction -0.017534170 Eh

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