GENERAL INFO

Title: /AAA AAA-H_tt_014_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304179
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 1.504067
N1 H2 1.062234
N1 H21 1.017834
N1 H22 1.017619
C3 C6 1.546561
C3 C5 1.522295
C3 H4 1.089959
C5 H7 1.092402
C5 H9 1.091151
C5 H8 1.089513
C6 N11 1.329959
C6 O10 1.226522
N11 C13 1.469715
N11 H12 1.007255
C13 C16 1.533569
C13 C15 1.523804
C13 H14 1.089996
C15 H18 1.092962
C15 H17 1.091569
C15 H19 1.088678
C16 N23 1.360879
C16 O20 1.209639
N23 C25 1.460724
N23 H24 1.004088
C25 C28 1.530175
C25 C27 1.522474
C25 H26 1.094145
C27 H31 1.090924
C27 H30 1.088566
C27 H29 1.088216
C28 O33 1.351857
C28 O32 1.195848
O33 H34 0.966217

Total SCF energy

Value Units
Total Energy -819.33517105 Eh
Nuclear Repulsion 1216.97264457 Eh
Electronic Energy -2036.30781562 Eh
One Electron Energy -3516.38811182 Eh
Two Electron Energy 1480.08029620 Eh
Potential Energy -1634.55766429 Eh
Kinetic Energy 815.22249324 Eh
Virial Ratio 2.00504485
Dispersion correction -0.061542983 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 7.98874 -4.24170 3.74703
y -14.43165 8.38194 -6.04971
z -4.28624 1.41226 -2.87397
μ [Debye] 19.50720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33517105 Eh
Final Single Point Energy -819.40055227
Nuclear Repulsion 1216.97264457 Eh
Zero point vibrational energy 0.29226145 Eh
Dispersion correction -0.061542983 Eh
Total enthalpy -819.08850551 Eh
Final Gibbs free energy -819.14720927 Eh

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