GENERAL INFO

Title: 6CN_MQOH_0a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285485
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H9N2O
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 C18 1.435975
C1 C6 1.413917
C1 C2 1.371723
C2 C3 1.408112
C2 H16 1.081062
C3 C8 1.416421
C3 C4 1.399758
C4 C5 1.410889
C4 N12 1.368775
C5 C6 1.367032
C5 O13 1.346185
C6 H17 1.082759
H7 C8 1.083254
C8 C10 1.365399
C9 C20 1.487800
C9 C10 1.404274
C9 N12 1.325791
C10 H11 1.080659
N12 H15 1.013788
O13 H14 0.959491
C18 N19 1.147076
C20 H23 1.090502
C20 H21 1.090501
C20 H22 1.088106

Total SCF energy

Value Units
Total Energy -609.12783803 Eh
Nuclear Repulsion 800.93300800 Eh
Electronic Energy -1410.06084602 Eh
One Electron Energy -2397.26905400 Eh
Two Electron Energy 987.20820798 Eh
Potential Energy -1215.18654871 Eh
Kinetic Energy 606.05871069 Eh
Virial Ratio 2.00506408
Dispersion correction -0.008091930 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -14.27423 10.54053 -3.73370
y 0.20676 0.37019 0.57695
z -0.00001 0.00000 -0.00001
μ [Debye] 9.60295

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -609.12783803 Eh
Final Single Point Energy -609.13807873
Nuclear Repulsion 800.933008 Eh
Zero point vibrational energy 0.18148821 Eh
Dispersion correction -0.008091930 Eh
Total enthalpy -608.94404387 Eh
Final Gibbs free energy -608.99352191 Eh

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