GENERAL INFO

Title: /AAA AAA-H_tc_045_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304201
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 1.517305
N1 H22 1.053042
N1 H21 1.020606
N1 H2 1.018014
C3 C6 1.538330
C3 C5 1.515254
C3 H4 1.089114
C5 H7 1.092575
C5 H9 1.091374
C5 H8 1.090605
C6 N11 1.347730
C6 O10 1.216361
N11 C13 1.463984
N11 H12 1.005719
C13 C16 1.538459
C13 C15 1.528614
C13 H14 1.086177
C15 H18 1.092476
C15 H19 1.091004
C15 H17 1.084977
C16 N23 1.337922
C16 O20 1.241191
N23 C25 1.462530
N23 H24 1.008799
C25 C27 1.532072
C25 C28 1.523998
C25 H26 1.092310
C27 H29 1.088991
C27 H30 1.088526
C27 H31 1.088371
C28 O33 1.338299
C28 O32 1.200316
O33 H34 0.966881

Total SCF energy

Value Units
Total Energy -819.34203072 Eh
Nuclear Repulsion 1251.16475119 Eh
Electronic Energy -2070.50678191 Eh
One Electron Energy -3584.27014392 Eh
Two Electron Energy 1513.76336201 Eh
Potential Energy -1634.58786596 Eh
Kinetic Energy 815.24583524 Eh
Virial Ratio 2.00502449
Dispersion correction -0.065316865 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.75250 -8.43595 3.31655
y -2.17455 2.69959 0.52504
z -0.77991 1.38368 0.60377
μ [Debye] 8.67186

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34203072 Eh
Final Single Point Energy -819.41123867
Nuclear Repulsion 1251.16475119 Eh
Zero point vibrational energy 0.29448337 Eh
Dispersion correction -0.065316865 Eh
Total enthalpy -819.0974978 Eh
Final Gibbs free energy -819.15482397 Eh

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