GENERAL INFO

Title: /AAA AAA-H_tt_023_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304171
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 1.504600
N1 H2 1.060027
N1 H21 1.017588
N1 H22 1.017276
C3 C6 1.542610
C3 C5 1.523116
C3 H4 1.089835
C5 H9 1.091537
C5 H7 1.091282
C5 H8 1.088740
C6 N11 1.331863
C6 O10 1.227066
N11 C13 1.457457
N11 H12 1.007611
C13 C16 1.544135
C13 C15 1.525042
C13 H14 1.090733
C15 H18 1.093044
C15 H17 1.090263
C15 H19 1.089166
C16 N23 1.339554
C16 O20 1.222476
N23 C25 1.449232
N23 H24 1.010216
C25 C27 1.531476
C25 C28 1.529069
C25 H26 1.094546
C27 H30 1.091748
C27 H29 1.090863
C27 H31 1.089002
C28 O33 1.338287
C28 O32 1.199469
O33 H34 0.962331

Total SCF energy

Value Units
Total Energy -819.34576174 Eh
Nuclear Repulsion 1191.20511125 Eh
Electronic Energy -2010.55087299 Eh
One Electron Energy -3464.87192709 Eh
Two Electron Energy 1454.32105410 Eh
Potential Energy -1634.57778764 Eh
Kinetic Energy 815.23202590 Eh
Virial Ratio 2.00504609
Dispersion correction -0.060998000 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.08743 -4.08407 4.00336
y -11.53801 7.40282 -4.13519
z -5.02808 2.36917 -2.65891
μ [Debye] 16.11518

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34576174 Eh
Final Single Point Energy -819.41132971
Nuclear Repulsion 1191.20511125 Eh
Zero point vibrational energy 0.29257686 Eh
Dispersion correction -0.060998000 Eh
Total enthalpy -819.09846372 Eh
Final Gibbs free energy -819.15708019 Eh

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