GENERAL INFO

Title: Cycluron_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285393
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H23N2O
Calculation type: Geometry optimization Minimum
Method: ( 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 N2 1.464670
C1 H17 1.089821
C1 H15 1.087892
C1 H16 1.084233
N2 C3 1.459699
N2 C4 1.315025
C3 H20 1.089943
C3 H18 1.088793
C3 H19 1.085464
C4 N6 1.325790
C4 O5 1.322344
O5 H37 0.961261
N6 C7 1.482907
N6 H21 1.008884
C7 C8 1.528633
C7 C14 1.525215
C7 H22 1.086505
C8 C9 1.532184
C8 H23 1.095073
C8 H24 1.094549
C9 C10 1.537464
C9 H26 1.090535
C9 H25 1.089715
C10 C11 1.530909
C10 H28 1.096548
C10 H27 1.090700
C11 C12 1.530953
C11 H29 1.094460
C11 H30 1.092303
C12 C13 1.537433
C12 H32 1.096705
C12 H31 1.090695
C13 C14 1.532003
C13 H34 1.090418
C13 H33 1.089747
C14 H35 1.094837
C14 H36 1.093983

Total SCF energy

Value Units
Total Energy -617.60443697 Eh
Nuclear Repulsion 1005.01515212 Eh
Electronic Energy -1622.61958909 Eh
One Electron Energy -2814.54968807 Eh
Two Electron Energy 1191.93009898 Eh
Potential Energy -1231.77262394 Eh
Kinetic Energy 614.16818697 Eh
Virial Ratio 2.00559497
Dispersion correction -0.017525600 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.96265 12.15398 2.19133
y 4.53647 -4.90918 -0.37271
z -2.03857 2.18412 0.14555
μ [Debye] 5.66202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.60443697 Eh
Nuclear Repulsion 1005.01515212 Eh
Zero point vibrational energy 0.34554549 Eh
Dispersion correction -0.017525600 Eh

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