GENERAL INFO

Title: GUANFACINE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285959
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H10Cl2N3O
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 1.384976
C1 C2 1.381036
C1 H7 1.080760
C2 Cl11 1.744640
C2 C3 1.394670
C3 C20 1.513213
C3 C4 1.395064
C4 Cl10 1.732949
C4 C5 1.384319
C5 C6 1.383330
C5 H8 1.080801
C6 H9 1.081478
N12 C13 1.464758
N12 C23 1.302283
N12 H19 1.011455
C13 N15 1.363169
C13 N14 1.250194
N14 H18 1.009847
N15 H16 1.007199
N15 H17 1.005687
C20 C23 1.496638
C20 H21 1.090618
C20 H22 1.086512
C23 O24 1.289475
O24 H25 0.978005

Total SCF energy

Value Units
Total Energy -1508.70817588 Eh
Nuclear Repulsion 1209.95071205 Eh
Electronic Energy -2718.65888793 Eh
One Electron Energy -4455.18133839 Eh
Two Electron Energy 1736.52245045 Eh
Potential Energy -3013.09406896 Eh
Kinetic Energy 1504.38589307 Eh
Virial Ratio 2.00287312
Dispersion correction -0.011701499 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.37694 6.62194 -0.75500
y 0.19437 -0.36084 -0.16647
z 1.66730 -2.67527 -1.00797
μ [Debye] 3.22892

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1508.70817588 Eh
Final Single Point Energy -1508.7224106
Nuclear Repulsion 1209.95071205 Eh
Zero point vibrational energy 0.19186433 Eh
Dispersion correction -0.011701499 Eh
Total enthalpy -1508.51549825 Eh
Final Gibbs free energy -1508.571111 Eh

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