GENERAL INFO

Title: Clofentezine_0b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285401
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C14H9Cl2N4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Cl1 C2 1.724746
C2 C7 1.402652
C2 C3 1.384002
C3 C4 1.384817
C3 H21 1.080901
C4 C5 1.387156
C4 H22 1.082063
C5 C6 1.378693
C5 H23 1.081006
C6 C7 1.399674
C6 H24 1.081232
C7 C8 1.459994
C8 N9 1.374936
C8 N13 1.316035
N9 N10 1.272799
N10 C11 1.360463
C11 C14 1.457874
C11 N12 1.320444
N12 N13 1.312888
N12 H29 1.016244
C14 C19 1.399224
C14 C15 1.398110
C15 C16 1.380160
C15 H25 1.084217
C16 C17 1.387795
C16 H26 1.080958
C17 C18 1.385572
C17 H27 1.081943
C18 C19 1.383664
C18 H28 1.081103
C19 Cl20 1.718470

Total SCF energy

Value Units
Total Energy -1678.04171515 Eh
Nuclear Repulsion 1638.44593687 Eh
Electronic Energy -3316.48765202 Eh
One Electron Energy -5532.26535822 Eh
Two Electron Energy 2215.77770620 Eh
Potential Energy -3350.87620749 Eh
Kinetic Energy 1672.83449234 Eh
Virial Ratio 2.00311281
Dispersion correction -0.012528057 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -1.38826 0.32188 -1.06638
y 1.06988 0.00168 1.07156
z -10.11690 9.02782 -1.08908
μ [Debye] 4.73586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1678.04171515 Eh
Final Single Point Energy -1678.05816255
Nuclear Repulsion 1638.44593687 Eh
Zero point vibrational energy 0.20991496 Eh
Dispersion correction -0.012528057 Eh
Total enthalpy -1677.83159277 Eh
Final Gibbs free energy -1677.89125002 Eh

Report data Creative Commons License
This HTML file Creative Commons License