GENERAL INFO

Title: /AAA AAA-H_tc_037_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304209
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 1.504930
N1 H2 1.060024
N1 H21 1.017649
N1 H22 1.017068
C3 C6 1.542431
C3 C5 1.523134
C3 H4 1.089860
C5 H9 1.091550
C5 H7 1.091283
C5 H8 1.088649
C6 N11 1.330897
C6 O10 1.228006
N11 C13 1.461660
N11 H12 1.007617
C13 C16 1.544257
C13 C15 1.524117
C13 H14 1.086210
C15 H18 1.092479
C15 H17 1.090628
C15 H19 1.085565
C16 N23 1.354133
C16 O20 1.221690
N23 C25 1.453354
N23 H24 1.009254
C25 C27 1.530884
C25 C28 1.529551
C25 H26 1.092481
C27 H31 1.090203
C27 H29 1.089516
C27 H30 1.088566
C28 O33 1.341282
C28 O32 1.200192
O33 H34 0.966734

Total SCF energy

Value Units
Total Energy -819.34059768 Eh
Nuclear Repulsion 1214.69570848 Eh
Electronic Energy -2034.03630617 Eh
One Electron Energy -3512.16814411 Eh
Two Electron Energy 1478.13183794 Eh
Potential Energy -1634.57415235 Eh
Kinetic Energy 815.23355467 Eh
Virial Ratio 2.00503787
Dispersion correction -0.062974018 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.27929 -6.45061 4.82869
y -1.55301 2.04381 0.49080
z -3.68618 2.74462 -0.94156
μ [Debye] 12.56678

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34059768 Eh
Final Single Point Energy -819.40737648
Nuclear Repulsion 1214.69570848 Eh
Zero point vibrational energy 0.29359007 Eh
Dispersion correction -0.062974018 Eh
Total enthalpy -819.0943409 Eh
Final Gibbs free energy -819.15261095 Eh

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