GENERAL INFO

Title: GUANABENZ_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285962
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 1.383939
C1 C2 1.379501
C1 H7 1.080363
C2 Cl11 1.724371
C2 C3 1.415825
C3 C12 1.441292
C3 C4 1.411306
C4 Cl10 1.721843
C4 C5 1.379638
C5 C6 1.384266
C5 H8 1.080597
C6 H9 1.081953
C12 N14 1.281597
C12 H13 1.083852
N14 N15 1.376127
N14 H23 1.037956
N15 C16 1.425307
N15 H21 1.011470
C16 N18 1.355237
C16 N17 1.264968
N17 H22 1.009555
N18 H20 1.005234
N18 H19 1.004200

Total SCF energy

Value Units
Total Energy -1449.47843958 Eh
Nuclear Repulsion 1052.16060397 Eh
Electronic Energy -2501.63904355 Eh
One Electron Energy -4061.05135687 Eh
Two Electron Energy 1559.41231332 Eh
Potential Energy -2894.89292358 Eh
Kinetic Energy 1445.41448400 Eh
Virial Ratio 2.00281162
Dispersion correction -0.008815968 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.38209 -8.70657 1.67552
y -0.09045 0.82584 0.73539
z 0.30380 -0.15116 0.15263
μ [Debye] 4.66713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1449.47843958 Eh
Final Single Point Energy -1449.48970571
Nuclear Repulsion 1052.16060397 Eh
Zero point vibrational energy 0.1742864 Eh
Dispersion correction -0.008815968 Eh
Total enthalpy -1449.30120791 Eh
Final Gibbs free energy -1449.35498694 Eh

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