GENERAL INFO

Title: /AAA AAA-H_cc_014_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304314
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 1.506014
N1 H2 1.034135
N1 H22 1.023851
N1 H21 1.017441
C3 C6 1.544132
C3 C5 1.511687
C3 H4 1.091191
C5 H9 1.092408
C5 H8 1.088475
C5 H7 1.086992
C6 N11 1.364354
C6 O10 1.218439
N11 C13 1.466683
N11 H12 1.012282
C13 C15 1.531975
C13 C16 1.531389
C13 H14 1.086001
C15 H19 1.091110
C15 H17 1.089826
C15 H18 1.084873
C16 N23 1.341930
C16 O20 1.232060
N23 C25 1.453539
N23 H24 1.010069
C25 C28 1.533542
C25 C27 1.526405
C25 H26 1.093731
C27 H29 1.092427
C27 H31 1.090033
C27 H30 1.087224
C28 O33 1.334672
C28 O32 1.202873
O33 H34 0.967345

Total SCF energy

Value Units
Total Energy -819.33906395 Eh
Nuclear Repulsion 1239.02363886 Eh
Electronic Energy -2058.36270281 Eh
One Electron Energy -3559.79624376 Eh
Two Electron Energy 1501.43354095 Eh
Potential Energy -1634.58904748 Eh
Kinetic Energy 815.24998353 Eh
Virial Ratio 2.00501574
Dispersion correction -0.064458449 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.82364 -3.18230 1.64134
y 1.86988 -2.60797 -0.73809
z -12.55030 11.01420 -1.53610
μ [Debye] 6.01411

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33906395 Eh
Final Single Point Energy -819.40720407
Nuclear Repulsion 1239.02363886 Eh
Zero point vibrational energy 0.29511553 Eh
Dispersion correction -0.064458449 Eh
Total enthalpy -819.09254666 Eh
Final Gibbs free energy -819.15019491 Eh

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