GENERAL INFO

Title: /AAA AAA-H_cc_020_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304308
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 1.507106
N1 H22 1.029799
N1 H2 1.028303
N1 H21 1.016849
C3 C6 1.549037
C3 C5 1.515740
C3 H4 1.093313
C5 H9 1.092473
C5 H7 1.088115
C5 H8 1.084984
C6 N11 1.344477
C6 O10 1.227866
N11 C13 1.468063
N11 H12 1.010360
C13 C16 1.540193
C13 C15 1.522972
C13 H14 1.094498
C15 H17 1.090408
C15 H18 1.089948
C15 H19 1.087689
C16 N23 1.365083
C16 O20 1.211798
N23 C25 1.444206
N23 H24 1.009041
C25 C27 1.532347
C25 C28 1.525240
C25 H26 1.091050
C27 H29 1.092244
C27 H31 1.089679
C27 H30 1.089065
C28 O33 1.327606
C28 O32 1.212569
O33 H34 0.966981

Total SCF energy

Value Units
Total Energy -819.33499800 Eh
Nuclear Repulsion 1302.65233581 Eh
Electronic Energy -2121.98733381 Eh
One Electron Energy -3686.02938208 Eh
Two Electron Energy 1564.04204827 Eh
Potential Energy -1634.57990353 Eh
Kinetic Energy 815.24490554 Eh
Virial Ratio 2.00501701
Dispersion correction -0.068394503 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 2.76954 -1.54632 1.22322
y -3.08012 4.96481 1.88469
z 2.58490 -2.09201 0.49289
μ [Debye] 5.84685

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.334998 Eh
Final Single Point Energy -819.40778863
Nuclear Repulsion 1302.65233581 Eh
Zero point vibrational energy 0.29482556 Eh
Dispersion correction -0.068394503 Eh
Total enthalpy -819.09352042 Eh
Final Gibbs free energy -819.15014382 Eh

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