GENERAL INFO

Title: GUANABENZ_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285963
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H9Cl2N4
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
C1 C6 1.383225
C1 C2 1.381102
C1 H7 1.080533
C2 Cl11 1.731243
C2 C3 1.402607
C3 C12 1.464334
C3 C4 1.402508
C4 Cl10 1.730101
C4 C5 1.383511
C5 C6 1.383402
C5 H8 1.080559
C6 H9 1.081700
C12 N14 1.268565
C12 H13 1.090834
N14 N15 1.369088
N15 C16 1.336246
N15 H22 1.011033
C16 N18 1.330918
C16 N17 1.319535
N17 H21 1.009692
N17 H23 1.002901
N18 H20 1.003487
N18 H19 1.003403

Total SCF energy

Value Units
Total Energy -1449.50781938 Eh
Nuclear Repulsion 1049.56191001 Eh
Electronic Energy -2499.06972939 Eh
One Electron Energy -4057.33010105 Eh
Two Electron Energy 1558.26037167 Eh
Potential Energy -2894.94648791 Eh
Kinetic Energy 1445.43866853 Eh
Virial Ratio 2.00281517
Dispersion correction -0.008791917 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.29196 -6.61979 4.67217
y -0.19540 0.94224 0.74684
z 1.09534 -1.02144 0.07389
μ [Debye] 12.02794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1449.50781938 Eh
Final Single Point Energy -1449.5192515
Nuclear Repulsion 1049.56191001 Eh
Zero point vibrational energy 0.17343008 Eh
Dispersion correction -0.008791917 Eh
Total enthalpy -1449.33090681 Eh
Final Gibbs free energy -1449.38596261 Eh

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