GENERAL INFO

Title: Cycluron_0d
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285392
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 1.461733
C1 H17 1.092034
C1 H16 1.087946
C1 H15 1.087830
N2 C3 1.461007
N2 C4 1.324049
C3 H20 1.089959
C3 H18 1.089147
C3 H19 1.085454
C4 O5 1.322017
C4 N6 1.315771
O5 H37 0.961503
N6 C7 1.480191
N6 H21 1.010132
C7 C8 1.528775
C7 C14 1.525632
C7 H22 1.086632
C8 C9 1.532202
C8 H23 1.094718
C8 H24 1.094013
C9 C10 1.537450
C9 H26 1.090495
C9 H25 1.089741
C10 C11 1.530978
C10 H28 1.096611
C10 H27 1.090743
C11 C12 1.530974
C11 H29 1.094446
C11 H30 1.092376
C12 C13 1.537460
C12 H32 1.096815
C12 H31 1.090745
C13 C14 1.531921
C13 H34 1.090457
C13 H33 1.089707
C14 H35 1.094350
C14 H36 1.094199

Total SCF energy

Value Units
Total Energy -617.60493898 Eh
Nuclear Repulsion 1005.17969742 Eh
Electronic Energy -1622.78463640 Eh
One Electron Energy -2814.89224947 Eh
Two Electron Energy 1192.10761307 Eh
Potential Energy -1231.77086515 Eh
Kinetic Energy 614.16592617 Eh
Virial Ratio 2.00559948
Dispersion correction -0.017476397 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.01241 11.86814 2.85573
y 5.75340 -5.31590 0.43750
z -2.20792 2.22564 0.01772
μ [Debye] 7.34351

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -617.60493898 Eh
Nuclear Repulsion 1005.17969742 Eh
Zero point vibrational energy 0.3456284 Eh
Dispersion correction -0.017476397 Eh

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