GENERAL INFO

Title: /AAA AAA-H_ct_003_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304277
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 1.503660
N1 H22 1.083309
N1 H2 1.018829
N1 H21 1.017220
C3 C6 1.537550
C3 C5 1.524988
C3 H4 1.089744
C5 H9 1.092544
C5 H7 1.089958
C5 H8 1.087848
C6 N11 1.369351
C6 O10 1.209672
N11 C13 1.458385
N11 H12 1.010255
C13 C16 1.534598
C13 C15 1.524331
C13 H14 1.092302
C15 H18 1.093370
C15 H17 1.089807
C15 H19 1.089691
C16 N23 1.327086
C16 O20 1.241200
N23 C25 1.454441
N23 H24 1.005856
C25 C28 1.528154
C25 C27 1.525880
C25 H26 1.091342
C27 H29 1.092801
C27 H31 1.090353
C27 H30 1.087936
C28 O33 1.335588
C28 O32 1.202089
O33 H34 0.966811

Total SCF energy

Value Units
Total Energy -819.34598327 Eh
Nuclear Repulsion 1248.62072019 Eh
Electronic Energy -2067.96670345 Eh
One Electron Energy -3578.68902157 Eh
Two Electron Energy 1510.72231811 Eh
Potential Energy -1634.57894502 Eh
Kinetic Energy 815.23296175 Eh
Virial Ratio 2.00504521
Dispersion correction -0.063497202 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.79033 -0.04831 -0.83865
y 4.95420 -4.26642 0.68778
z -4.24501 2.04591 -2.19910
μ [Debye] 6.23255

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34598327 Eh
Final Single Point Energy -819.413284
Nuclear Repulsion 1248.62072019 Eh
Zero point vibrational energy 0.29341644 Eh
Dispersion correction -0.063497202 Eh
Total enthalpy -819.10079232 Eh
Final Gibbs free energy -819.1584258 Eh

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