GENERAL INFO

Title: /AAA AAA-H_cc_015_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304313
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 1.507610
N1 H22 1.044103
N1 H21 1.018667
N1 H2 1.017910
C3 C6 1.537848
C3 C5 1.525577
C3 H4 1.085826
C5 H7 1.092545
C5 H9 1.090968
C5 H8 1.087312
C6 N11 1.338144
C6 O10 1.227952
N11 C13 1.473196
N11 H12 1.011324
C13 C16 1.538521
C13 C15 1.522443
C13 H14 1.088888
C15 H19 1.090343
C15 H17 1.090280
C15 H18 1.089162
C16 N23 1.353125
C16 O20 1.219802
N23 C25 1.457246
N23 H24 1.009262
C25 C28 1.526147
C25 C27 1.525838
C25 H26 1.090430
C27 H29 1.090846
C27 H31 1.090581
C27 H30 1.089921
C28 O33 1.341726
C28 O32 1.202822
O33 H34 0.967043

Total SCF energy

Value Units
Total Energy -819.33393198 Eh
Nuclear Repulsion 1247.79413175 Eh
Electronic Energy -2067.12806373 Eh
One Electron Energy -3576.95149237 Eh
Two Electron Energy 1509.82342864 Eh
Potential Energy -1634.56409745 Eh
Kinetic Energy 815.23016547 Eh
Virial Ratio 2.00503387
Dispersion correction -0.065356391 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.26290 -0.67265 2.59025
y 1.85582 -2.83131 -0.97549
z -6.05942 4.71592 -1.34350
μ [Debye] 7.82030

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33393198 Eh
Final Single Point Energy -819.40654769
Nuclear Repulsion 1247.79413175 Eh
Zero point vibrational energy 0.29398453 Eh
Dispersion correction -0.065356391 Eh
Total enthalpy -819.08823028 Eh
Final Gibbs free energy -819.14630557 Eh

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