GENERAL INFO

Title: /AAA AAA-H_tc_018_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304225
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 1.505188
N1 H2 1.061651
N1 H21 1.017686
N1 H22 1.017165
C3 C6 1.547926
C3 C5 1.520921
C3 H4 1.089982
C5 H7 1.093053
C5 H9 1.091266
C5 H8 1.090598
C6 N11 1.326779
C6 O10 1.229375
N11 C13 1.465092
N11 H12 1.012448
C13 C16 1.540227
C13 C15 1.529050
C13 H14 1.088126
C15 H18 1.091413
C15 H17 1.090352
C15 H19 1.089331
C16 N23 1.381024
C16 O20 1.208336
N23 C25 1.452181
N23 H24 1.010260
C25 C28 1.529692
C25 C27 1.528973
C25 H26 1.089298
C27 H29 1.092041
C27 H31 1.090772
C27 H30 1.089901
C28 O33 1.329986
C28 O32 1.207936
O33 H34 0.966283

Total SCF energy

Value Units
Total Energy -819.33096185 Eh
Nuclear Repulsion 1245.96096059 Eh
Electronic Energy -2065.29192244 Eh
One Electron Energy -3572.80474850 Eh
Two Electron Energy 1507.51282606 Eh
Potential Energy -1634.54961406 Eh
Kinetic Energy 815.21865221 Eh
Virial Ratio 2.00504443
Dispersion correction -0.064285319 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.07894 2.05080 -4.02815
y -3.28092 2.41770 -0.86322
z 7.12452 -5.08074 2.04378
μ [Debye] 11.68900

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33096185 Eh
Final Single Point Energy -819.39962472
Nuclear Repulsion 1245.96096059 Eh
Zero point vibrational energy 0.29343307 Eh
Dispersion correction -0.064285319 Eh
Total enthalpy -819.08633848 Eh
Final Gibbs free energy -819.14434493 Eh

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