GENERAL INFO

Title: Clofentezine_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285402
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 1.724945
C2 C7 1.401466
C2 C3 1.384171
C3 C4 1.384694
C3 H21 1.080932
C4 C5 1.387262
C4 H22 1.082034
C5 C6 1.379082
C5 H23 1.081027
C6 C7 1.398756
C6 H24 1.081362
C7 C8 1.460858
C8 N9 1.376014
C8 N13 1.310969
N9 N10 1.267670
N10 C11 1.366239
C11 C14 1.457708
C11 N12 1.323106
N12 N13 1.314867
N12 H29 1.020759
C14 C19 1.408029
C14 C15 1.404644
C15 C16 1.377705
C15 H25 1.079618
C16 C17 1.385992
C16 H26 1.080935
C17 C18 1.385585
C17 H27 1.082002
C18 C19 1.380805
C18 H28 1.081010
C19 Cl20 1.735801

Total SCF energy

Value Units
Total Energy -1678.04962296 Eh
Nuclear Repulsion 1637.77776379 Eh
Electronic Energy -3315.82738675 Eh
One Electron Energy -5530.71743813 Eh
Two Electron Energy 2214.89005138 Eh
Potential Energy -3350.88664393 Eh
Kinetic Energy 1672.83702097 Eh
Virial Ratio 2.00311603
Dispersion correction -0.012224694 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.24492 1.28021 1.52514
y -13.63731 12.88869 -0.74862
z 0.06293 0.23482 0.29775
μ [Debye] 4.38423

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1678.04962296 Eh
Final Single Point Energy -1678.06586202
Nuclear Repulsion 1637.77776379 Eh
Zero point vibrational energy 0.20994414 Eh
Dispersion correction -0.012224694 Eh
Total enthalpy -1677.83931843 Eh
Final Gibbs free energy -1677.89931938 Eh

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