GENERAL INFO

Title: /AAA AAA-H_tt_010_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304183
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 1.515443
N1 H2 1.051896
N1 H21 1.021709
N1 H22 1.017688
C3 C6 1.536706
C3 C5 1.513305
C3 H4 1.090249
C5 H9 1.091624
C5 H7 1.090937
C5 H8 1.090101
C6 N11 1.354551
C6 O10 1.213019
N11 C13 1.459333
N11 H12 1.005735
C13 C16 1.547917
C13 C15 1.527146
C13 H14 1.093280
C15 H19 1.091374
C15 H17 1.089505
C15 H18 1.087660
C16 N23 1.328172
C16 O20 1.239260
N23 C25 1.459548
N23 H24 1.006252
C25 C27 1.530506
C25 C28 1.520142
C25 H26 1.089248
C27 H29 1.091478
C27 H31 1.089720
C27 H30 1.089558
C28 O33 1.350270
C28 O32 1.195615
O33 H34 0.966856

Total SCF energy

Value Units
Total Energy -819.35172523 Eh
Nuclear Repulsion 1209.91244190 Eh
Electronic Energy -2029.26416713 Eh
One Electron Energy -3501.75972241 Eh
Two Electron Energy 1472.49555528 Eh
Potential Energy -1634.59969687 Eh
Kinetic Energy 815.24797164 Eh
Virial Ratio 2.00503375
Dispersion correction -0.062193052 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.93082 -0.38118 0.54965
y -10.72610 7.33081 -3.39529
z 5.90107 -4.53176 1.36930
μ [Debye] 9.40984

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35172523 Eh
Final Single Point Energy -819.41767579
Nuclear Repulsion 1209.9124419 Eh
Zero point vibrational energy 0.2938234 Eh
Dispersion correction -0.062193052 Eh
Total enthalpy -819.10425576 Eh
Final Gibbs free energy -819.16246147 Eh

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