GENERAL INFO

Title: /AAA AAA-H_cc_010_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304317
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 1.498721
N1 H22 1.034434
N1 H21 1.028140
N1 H2 1.016915
C3 C6 1.538676
C3 C5 1.522411
C3 H4 1.085693
C5 H9 1.091609
C5 H8 1.091462
C5 H7 1.089066
C6 N11 1.337620
C6 O10 1.224674
N11 C13 1.466717
N11 H12 1.012481
C13 C16 1.542054
C13 C15 1.521700
C13 H14 1.087752
C15 H17 1.090656
C15 H19 1.090515
C15 H18 1.088796
C16 N23 1.365890
C16 O20 1.209878
N23 C25 1.445835
N23 H24 1.009957
C25 C27 1.530370
C25 C28 1.525600
C25 H26 1.090327
C27 H29 1.091415
C27 H30 1.089981
C27 H31 1.089652
C28 O33 1.323211
C28 O32 1.215748
O33 H34 0.967533

Total SCF energy

Value Units
Total Energy -819.34799915 Eh
Nuclear Repulsion 1247.33949064 Eh
Electronic Energy -2066.68748979 Eh
One Electron Energy -3575.45742872 Eh
Two Electron Energy 1508.76993893 Eh
Potential Energy -1634.59290938 Eh
Kinetic Energy 815.24491023 Eh
Virial Ratio 2.00503295
Dispersion correction -0.065093388 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.22175 4.31186 -1.90989
y 0.37023 2.08378 2.45402
z 10.86168 -8.93741 1.92428
μ [Debye] 9.29503

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34799915 Eh
Final Single Point Energy -819.41554465
Nuclear Repulsion 1247.33949064 Eh
Zero point vibrational energy 0.29398826 Eh
Dispersion correction -0.065093388 Eh
Total enthalpy -819.10126379 Eh
Final Gibbs free energy -819.15937902 Eh

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