GENERAL INFO

Title: /AAA AAA-H_cc_029_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304299
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 1.507523
N1 H21 1.039908
N1 H22 1.033871
N1 H2 1.017817
C3 C6 1.547294
C3 C5 1.522224
C3 H4 1.088019
C5 H9 1.091599
C5 H8 1.089564
C5 H7 1.088774
C6 N11 1.376146
C6 O10 1.211625
N11 C13 1.468024
N11 H12 1.010890
C13 C16 1.526063
C13 C15 1.521351
C13 H14 1.091878
C15 H17 1.090488
C15 H19 1.090446
C15 H18 1.085725
C16 N23 1.351370
C16 O20 1.228097
N23 C25 1.448485
N23 H24 1.010277
C25 C27 1.530896
C25 C28 1.526357
C25 H26 1.089586
C27 H29 1.092457
C27 H31 1.089526
C27 H30 1.088618
C28 O33 1.322033
C28 O32 1.213728
O33 H34 0.968486

Total SCF energy

Value Units
Total Energy -819.33877995 Eh
Nuclear Repulsion 1286.24660746 Eh
Electronic Energy -2105.58538741 Eh
One Electron Energy -3652.75469383 Eh
Two Electron Energy 1547.16930642 Eh
Potential Energy -1634.58528079 Eh
Kinetic Energy 815.24650084 Eh
Virial Ratio 2.00501968
Dispersion correction -0.067107465 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -3.51626 3.93613 0.41987
y -6.72978 6.50493 -0.22485
z -0.85161 -0.22396 -1.07558
μ [Debye] 2.98995

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33877995 Eh
Final Single Point Energy -819.40955367
Nuclear Repulsion 1286.24660746 Eh
Zero point vibrational energy 0.29466981 Eh
Dispersion correction -0.067107465 Eh
Total enthalpy -819.0956118 Eh
Final Gibbs free energy -819.1526931 Eh

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