GENERAL INFO

Title: diclomezine_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402090
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H8Cl2N2O
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 C11 1.729863
Cl2 C12 1.731881
O3 C16 1.210886
N4 N5 1.317330
N4 C8 1.294887
N5 C16 1.386583
N5 H24 1.010454
C6 C8 1.473773
C6 C10 1.387986
C6 C9 1.391575
C7 C13 1.495435
C7 C12 1.392764
C7 C11 1.398264
C8 C14 1.434184
C9 C11 1.379599
C9 H17 1.080298
C10 H18 1.080963
C10 C12 1.386368
C13 H19 1.090443
C13 H20 1.090210
C13 H21 1.085234
C14 H22 1.081686
C14 C15 1.346201
C15 C16 1.451736
C15 H23 1.080977

Total SCF energy

Value Units
Total Energy -1529.17686145 Eh
Nuclear Repulsion 1212.70381707 Eh
Electronic Energy -2741.88067853 Eh
One Electron Energy -4505.79361606 Eh
Two Electron Energy 1763.91293754 Eh
Potential Energy -3054.55239093 Eh
Kinetic Energy 1525.37552948 Eh
Virial Ratio 2.00249206
Dispersion correction -0.009955913 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.48830 5.44287 0.95457
y -1.86156 1.54116 -0.32040
z 0.88697 -0.71436 0.17261
μ [Debye] 2.59668

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1529.17686145 Eh
Final Single Point Energy -1529.18681736
Nuclear Repulsion 1212.70381707 Eh
Dispersion correction -0.009955913 Eh

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