GENERAL INFO

Title: tecloftalam_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400724
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 1.710087
Cl2 C15 1.712355
Cl3 C17 1.704543
Cl4 C18 1.704173
Cl5 C19 1.726545
Cl6 C22 1.717181
O7 C13 1.201817
O8 H29 0.968100
O8 C21 1.328441
O9 C21 1.194115
N10 C13 1.364596
N10 C16 1.394265
N10 H25 1.009026
C11 C13 1.508584
C11 C12 1.389558
C11 C14 1.389023
C12 C15 1.387872
C12 C21 1.500951
C14 C17 1.392412
C15 C18 1.391169
C16 C20 1.393416
C16 C19 1.401830
C17 C18 1.394019
C19 C22 1.388574
C20 C23 1.383662
C20 H26 1.076688
C22 C24 1.384853
C23 C24 1.382389
C23 H27 1.081141
C24 H28 1.080316

Total SCF energy

Value Units
Total Energy -3578.28273934 Eh
Nuclear Repulsion 3002.17950422 Eh
Electronic Energy -6580.46224357 Eh
One Electron Energy -10905.10328676 Eh
Two Electron Energy 4324.64104319 Eh
Potential Energy -7149.56005472 Eh
Kinetic Energy 3571.27731538 Eh
Virial Ratio 2.00196160
Dispersion correction -0.018310511 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.96120 22.68248 -0.27872
y -0.08732 0.59032 0.50300
z 8.07786 -8.73138 -0.65353
μ [Debye] 2.21266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.28273934 Eh
Final Single Point Energy -3578.30104985
Nuclear Repulsion 3002.17950422 Eh
Dispersion correction -0.018310511 Eh

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