GENERAL INFO

Title: /AAA AAA-H_cc_002_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304325
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 1.505125
N1 H2 1.033363
N1 H21 1.025347
N1 H22 1.017616
C3 C6 1.534983
C3 C5 1.518667
C3 H4 1.086453
C5 H9 1.091774
C5 H7 1.090474
C5 H8 1.090140
C6 N11 1.350341
C6 O10 1.216609
N11 C13 1.453946
N11 H12 1.010029
C13 C16 1.538905
C13 C15 1.531580
C13 H14 1.091979
C15 H18 1.091771
C15 H17 1.090302
C15 H19 1.087914
C16 N23 1.348709
C16 O20 1.227954
N23 C25 1.450841
N23 H24 1.010093
C25 C28 1.530940
C25 C27 1.527727
C25 H26 1.092016
C27 H29 1.092557
C27 H31 1.089666
C27 H30 1.087466
C28 O33 1.330897
C28 O32 1.207006
O33 H34 0.967297

Total SCF energy

Value Units
Total Energy -819.35569616 Eh
Nuclear Repulsion 1251.69415096 Eh
Electronic Energy -2071.04984712 Eh
One Electron Energy -3584.61808437 Eh
Two Electron Energy 1513.56823725 Eh
Potential Energy -1634.61813890 Eh
Kinetic Energy 815.26244275 Eh
Virial Ratio 2.00502078
Dispersion correction -0.065037242 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.03771 2.82584 -0.21187
y -0.54655 1.60878 1.06223
z -0.77666 -0.17360 -0.95026
μ [Debye] 3.66249

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35569616 Eh
Final Single Point Energy -819.42469269
Nuclear Repulsion 1251.69415096 Eh
Zero point vibrational energy 0.29469044 Eh
Dispersion correction -0.065037242 Eh
Total enthalpy -819.11032496 Eh
Final Gibbs free energy -819.16785796 Eh

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