GENERAL INFO

Title: GUANABENZ_4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285961
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 1.383140
C1 C2 1.380480
C1 H7 1.080448
C2 Cl11 1.723134
C2 C3 1.414968
C3 C12 1.442418
C3 C4 1.410702
C4 Cl10 1.728184
C4 C5 1.378268
C5 C6 1.385133
C5 H8 1.080689
C6 H9 1.081874
C12 N14 1.283888
C12 H13 1.083745
N14 N15 1.372521
N14 H23 1.024640
N15 C16 1.425695
N15 H22 1.009262
C16 N18 1.388085
C16 N17 1.253164
N17 H21 1.013022
N18 H20 1.011117
N18 H19 1.009446

Total SCF energy

Value Units
Total Energy -1449.46047685 Eh
Nuclear Repulsion 1050.87982160 Eh
Electronic Energy -2500.34029845 Eh
One Electron Energy -4057.55012853 Eh
Two Electron Energy 1557.20983008 Eh
Potential Energy -2894.85881822 Eh
Kinetic Energy 1445.39834137 Eh
Virial Ratio 2.00281039
Dispersion correction -0.008961705 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.17563 8.26006 0.08443
y 1.21664 -1.33160 -0.11497
z 0.06807 0.14842 0.21650
μ [Debye] 0.65899

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1449.46047685 Eh
Final Single Point Energy -1449.47197839
Nuclear Repulsion 1050.8798216 Eh
Zero point vibrational energy 0.17467644 Eh
Dispersion correction -0.008961705 Eh
Total enthalpy -1449.28306726 Eh
Final Gibbs free energy -1449.33703096 Eh

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