GENERAL INFO

Title: quintozene_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/397624
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6Cl5NO2
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 C10 1.705646
Cl2 C11 1.705653
Cl3 C12 1.702476
Cl4 C13 1.702473
Cl5 C14 1.703346
O6 N8 1.200393
O7 N8 1.200388
N8 C9 1.462314
C9 C11 1.381092
C9 C10 1.381098
C10 C13 1.391160
C11 C12 1.391164
C12 C14 1.393781
C13 C14 1.393785

Total SCF energy

Value Units
Total Energy -2734.80818420 Eh
Nuclear Repulsion 1505.64561297 Eh
Electronic Energy -4240.45379717 Eh
One Electron Energy -6765.42618279 Eh
Two Electron Energy 2524.97238561 Eh
Potential Energy -5464.92604033 Eh
Kinetic Energy 2730.11785613 Eh
Virial Ratio 2.00171799
Dispersion correction -0.007398489 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.06698 6.10496 1.03798
y -0.00105 0.00129 0.00025
z -0.00072 0.00102 0.00030
μ [Debye] 2.63833

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2734.8081842 Eh
Final Single Point Energy -2734.81558269
Nuclear Repulsion 1505.64561297 Eh
Dispersion correction -0.007398489 Eh

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