GENERAL INFO

Title: /AAA AAA-H_ct_039_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304244
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 1.509022
N1 H22 1.041911
N1 H2 1.020060
N1 H21 1.017823
C3 C6 1.537266
C3 C5 1.519188
C3 H4 1.092612
C5 H9 1.092074
C5 H7 1.088578
C5 H8 1.087620
C6 N11 1.381381
C6 O10 1.206395
N11 C13 1.453143
N11 H12 1.011410
C13 C16 1.533469
C13 C15 1.529921
C13 H14 1.097901
C15 H18 1.091637
C15 H17 1.090187
C15 H19 1.089480
C16 N23 1.352828
C16 O20 1.218302
N23 C25 1.451546
N23 H24 1.004758
C25 C28 1.538776
C25 C27 1.529843
C25 H26 1.094301
C27 H30 1.093522
C27 H31 1.089220
C27 H29 1.088798
C28 O33 1.321779
C28 O32 1.211503
O33 H34 0.963704

Total SCF energy

Value Units
Total Energy -819.33222063 Eh
Nuclear Repulsion 1273.87597688 Eh
Electronic Energy -2093.20819751 Eh
One Electron Energy -3628.71299581 Eh
Two Electron Energy 1535.50479830 Eh
Potential Energy -1634.57084024 Eh
Kinetic Energy 815.23861961 Eh
Virial Ratio 2.00502135
Dispersion correction -0.066094245 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 1.61552 -0.56982 1.04569
y 3.99857 -3.52533 0.47324
z -1.89120 -0.37235 -2.26355
μ [Debye] 6.45090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33222063 Eh
Final Single Point Energy -819.40215173
Nuclear Repulsion 1273.87597688 Eh
Zero point vibrational energy 0.29388035 Eh
Dispersion correction -0.066094245 Eh
Total enthalpy -819.08889147 Eh
Final Gibbs free energy -819.14617075 Eh

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