GENERAL INFO

Title: /AAA AAA-H_ct_008_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304272
Program: Orca 5.0.2 - RELEASE
Author: Haack, Alexander
Formula: C9H18N3O4
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3BJ 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
N1 C3 1.510358
N1 H2 1.038950
N1 H22 1.018483
N1 H21 1.018108
C3 C6 1.536350
C3 C5 1.524209
C3 H4 1.086916
C5 H7 1.092209
C5 H9 1.091302
C5 H8 1.086405
C6 N11 1.340797
C6 O10 1.226206
N11 C13 1.462680
N11 H12 1.009616
C13 C16 1.537904
C13 C15 1.529875
C13 H14 1.092809
C15 H19 1.093107
C15 H18 1.091272
C15 H17 1.089836
C16 N23 1.352741
C16 O20 1.215227
N23 C25 1.446502
N23 H24 1.003716
C25 C27 1.527487
C25 C28 1.526238
C25 H26 1.090842
C27 H29 1.093056
C27 H31 1.089945
C27 H30 1.088389
C28 O33 1.332261
C28 O32 1.208464
O33 H34 0.966307

Total SCF energy

Value Units
Total Energy -819.34608020 Eh
Nuclear Repulsion 1247.68303672 Eh
Electronic Energy -2067.02911691 Eh
One Electron Energy -3577.05575249 Eh
Two Electron Energy 1510.02663558 Eh
Potential Energy -1634.59607996 Eh
Kinetic Energy 815.24999976 Eh
Virial Ratio 2.00502432
Dispersion correction -0.064501106 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.98881 1.85765 0.86884
y -2.06353 2.73319 0.66967
z 6.37538 -3.96402 2.41136
μ [Debye] 6.73359

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.3460802 Eh
Final Single Point Energy -819.41505597
Nuclear Repulsion 1247.68303672 Eh
Zero point vibrational energy 0.29399083 Eh
Dispersion correction -0.064501106 Eh
Total enthalpy -819.10044037 Eh
Final Gibbs free energy -819.15833614 Eh

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