GENERAL INFO

Title: /AAA AAA-H_tt_037_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304158
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 1.514890
N1 H22 1.048759
N1 H2 1.021869
N1 H21 1.017809
C3 C6 1.537155
C3 C5 1.513702
C3 H4 1.090209
C5 H9 1.091619
C5 H7 1.090960
C5 H8 1.090097
C6 N11 1.355225
C6 O10 1.213163
N11 C13 1.459923
N11 H12 1.005883
C13 C16 1.546202
C13 C15 1.527058
C13 H14 1.093262
C15 H19 1.091502
C15 H17 1.089467
C15 H18 1.087652
C16 N23 1.330571
C16 O20 1.236595
N23 C25 1.462952
N23 H24 1.004414
C25 C28 1.529520
C25 C27 1.521160
C25 H26 1.093082
C27 H31 1.090290
C27 H29 1.088908
C27 H30 1.088651
C28 O33 1.345899
C28 O32 1.197102
O33 H34 0.966225

Total SCF energy

Value Units
Total Energy -819.34968329 Eh
Nuclear Repulsion 1244.46926179 Eh
Electronic Energy -2063.81894509 Eh
One Electron Energy -3570.92168059 Eh
Two Electron Energy 1507.10273550 Eh
Potential Energy -1634.60177324 Eh
Kinetic Energy 815.25208995 Eh
Virial Ratio 2.00502617
Dispersion correction -0.063529783 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 6.11596 -5.61019 0.50577
y -1.35555 -0.79428 -2.14984
z 9.12032 -7.56947 1.55085
μ [Debye] 6.85943

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34968329 Eh
Final Single Point Energy -819.41699928
Nuclear Repulsion 1244.46926179 Eh
Zero point vibrational energy 0.29394108 Eh
Dispersion correction -0.063529783 Eh
Total enthalpy -819.1037666 Eh
Final Gibbs free energy -819.16149504 Eh

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