GENERAL INFO

Title: /AAA AAA-H_ct_035_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304248
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 1.503302
N1 H22 1.072789
N1 H2 1.017000
N1 H21 1.016954
C3 C6 1.550200
C3 C5 1.522307
C3 H4 1.089227
C5 H7 1.092153
C5 H9 1.091444
C5 H8 1.087414
C6 N11 1.322556
C6 O10 1.233965
N11 C13 1.457194
N11 H12 1.016252
C13 C16 1.540406
C13 C15 1.530872
C13 H14 1.091146
C15 H18 1.091050
C15 H19 1.090591
C15 H17 1.090012
C16 N23 1.340508
C16 O20 1.218578
N23 C25 1.454369
N23 H24 1.009694
C25 C27 1.529714
C25 C28 1.518996
C25 H26 1.092831
C27 H29 1.091732
C27 H30 1.089223
C27 H31 1.089062
C28 O33 1.332880
C28 O32 1.205862
O33 H34 0.966926

Total SCF energy

Value Units
Total Energy -819.34790612 Eh
Nuclear Repulsion 1164.49174732 Eh
Electronic Energy -1983.83965345 Eh
One Electron Energy -3411.13483583 Eh
Two Electron Energy 1427.29518239 Eh
Potential Energy -1634.56946449 Eh
Kinetic Energy 815.22155837 Eh
Virial Ratio 2.00506163
Dispersion correction -0.060258879 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -12.38922 7.72025 -4.66897
y -4.86965 2.57251 -2.29713
z -2.37950 2.58402 0.20452
μ [Debye] 13.23640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34790612 Eh
Final Single Point Energy -819.41239067
Nuclear Repulsion 1164.49174732 Eh
Zero point vibrational energy 0.29254009 Eh
Dispersion correction -0.060258879 Eh
Total enthalpy -819.10047094 Eh
Final Gibbs free energy -819.15936403 Eh

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