GENERAL INFO

Title: tecloftalam_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400725
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 1.715263
Cl2 C15 1.708973
Cl3 C17 1.703678
Cl4 C18 1.704898
Cl5 C19 1.725913
Cl6 C22 1.717763
O7 C13 1.205219
O8 C21 1.332391
O8 H29 0.967454
O9 C21 1.192863
N10 C13 1.357579
N10 H25 1.008642
N10 C16 1.390957
C11 C13 1.511052
C11 C14 1.386486
C11 C12 1.392526
C12 C15 1.390812
C12 C21 1.497481
C14 C17 1.392137
C15 C18 1.394364
C16 C19 1.402796
C16 C20 1.394001
C17 C18 1.392187
C19 C22 1.388609
C20 C23 1.383761
C20 H26 1.076786
C22 C24 1.384885
C23 C24 1.382344
C23 H27 1.081253
C24 H28 1.080307

Total SCF energy

Value Units
Total Energy -3578.28396986 Eh
Nuclear Repulsion 2986.85763399 Eh
Electronic Energy -6565.14160385 Eh
One Electron Energy -10874.49653271 Eh
Two Electron Energy 4309.35492886 Eh
Potential Energy -7149.56372090 Eh
Kinetic Energy 3571.27975104 Eh
Virial Ratio 2.00196126
Dispersion correction -0.017581582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.28436 19.55582 -0.72854
y 15.82158 -16.01344 -0.19186
z 4.97700 -5.44289 -0.46589
μ [Debye] 2.25152

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.28396986 Eh
Final Single Point Energy -3578.30155144
Nuclear Repulsion 2986.85763399 Eh
Dispersion correction -0.017581582 Eh

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