GENERAL INFO

Title: tecloftalam_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400723
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 1.710503
Cl2 C15 1.710050
Cl3 C17 1.704192
Cl4 C18 1.704583
Cl5 C19 1.724376
Cl6 C22 1.717422
O7 C13 1.202672
O8 C21 1.326640
O8 H29 0.967831
O9 C21 1.195212
N10 C13 1.363531
N10 H25 1.009557
N10 C16 1.393810
C11 C13 1.509116
C11 C14 1.388319
C11 C12 1.390901
C12 C15 1.389473
C12 C21 1.499800
C14 C17 1.391804
C15 C18 1.391713
C16 C19 1.402725
C16 C20 1.393493
C17 C18 1.393579
C19 C22 1.388461
C20 C23 1.384080
C20 H26 1.076904
C22 C24 1.385041
C23 H27 1.081219
C23 C24 1.382242
C24 H28 1.080321

Total SCF energy

Value Units
Total Energy -3578.28323626 Eh
Nuclear Repulsion 2999.55661327 Eh
Electronic Energy -6577.83984952 Eh
One Electron Energy -10899.99308124 Eh
Two Electron Energy 4322.15323172 Eh
Potential Energy -7149.56385824 Eh
Kinetic Energy 3571.28062199 Eh
Virial Ratio 2.00196081
Dispersion correction -0.018005354 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.10227 20.70641 -0.39586
y 10.58377 -10.32321 0.26056
z -9.96139 9.68935 -0.27204
μ [Debye] 1.38895

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3578.28323626 Eh
Final Single Point Energy -3578.30124161
Nuclear Repulsion 2999.55661327 Eh
Dispersion correction -0.018005354 Eh

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