GENERAL INFO

Title: /AAA AAA-H_cc_008_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304319
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 1.522960
N1 H21 1.021494
N1 H22 1.021429
N1 H2 1.021138
C3 C6 1.542520
C3 C5 1.519859
C3 H4 1.088886
C5 H9 1.091952
C5 H8 1.089951
C5 H7 1.089911
C6 N11 1.364688
C6 O10 1.210022
N11 C13 1.459829
N11 H12 1.012899
C13 C16 1.542029
C13 C15 1.527307
C13 H14 1.093148
C15 H17 1.090816
C15 H19 1.088905
C15 H18 1.088854
C16 N23 1.359074
C16 O20 1.216806
N23 C25 1.455656
N23 H24 1.010296
C25 C27 1.529776
C25 C28 1.523903
C25 H26 1.088302
C27 H29 1.091604
C27 H31 1.090445
C27 H30 1.089700
C28 O33 1.349395
C28 O32 1.197542
O33 H34 0.967677

Total SCF energy

Value Units
Total Energy -819.30694297 Eh
Nuclear Repulsion 1264.67295780 Eh
Electronic Energy -2083.97990077 Eh
One Electron Energy -3610.23821505 Eh
Two Electron Energy 1526.25831428 Eh
Potential Energy -1634.50887255 Eh
Kinetic Energy 815.20192958 Eh
Virial Ratio 2.00503558
Dispersion correction -0.065711513 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.87198 -4.25845 4.61352
y 2.17959 -3.15243 -0.97285
z 0.81768 -1.06450 -0.24682
μ [Debye] 12.00093

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.30694297 Eh
Final Single Point Energy -819.3769526
Nuclear Repulsion 1264.6729578 Eh
Zero point vibrational energy 0.29376125 Eh
Dispersion correction -0.065711513 Eh
Total enthalpy -819.06240027 Eh
Final Gibbs free energy -819.12095963 Eh

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