GENERAL INFO

Title: /AAA AAA-H_cc_017_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304311
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 1.509692
N1 H21 1.047737
N1 H22 1.022045
N1 H2 1.019373
C3 C6 1.547526
C3 C5 1.518091
C3 H4 1.086606
C5 H9 1.092140
C5 H8 1.089869
C5 H7 1.089801
C6 N11 1.363136
C6 O10 1.212545
N11 C13 1.462752
N11 H12 1.016708
C13 C16 1.538660
C13 C15 1.522249
C13 H14 1.087801
C15 H19 1.090418
C15 H17 1.090282
C15 H18 1.084006
C16 N23 1.350676
C16 O20 1.237776
N23 C25 1.470481
N23 H24 1.011238
C25 C27 1.526011
C25 C28 1.522421
C25 H26 1.091071
C27 H31 1.091327
C27 H29 1.090108
C27 H30 1.089938
C28 O33 1.332522
C28 O32 1.205612
O33 H34 0.967569

Total SCF energy

Value Units
Total Energy -819.32835080 Eh
Nuclear Repulsion 1249.42135315 Eh
Electronic Energy -2068.74970395 Eh
One Electron Energy -3579.59804514 Eh
Two Electron Energy 1510.84834119 Eh
Potential Energy -1634.55773799 Eh
Kinetic Energy 815.22938719 Eh
Virial Ratio 2.00502799
Dispersion correction -0.065531344 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.73384 5.54234 -2.19150
y 2.26560 -0.96308 1.30252
z 1.63728 -0.89184 0.74544
μ [Debye] 6.75130

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.3283508 Eh
Final Single Point Energy -819.39806527
Nuclear Repulsion 1249.42135315 Eh
Zero point vibrational energy 0.29444199 Eh
Dispersion correction -0.065531344 Eh
Total enthalpy -819.08362217 Eh
Final Gibbs free energy -819.141165 Eh

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