GENERAL INFO

Title: /AAA AAA-H_tt_004_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304189
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 1.505895
N1 H21 1.033637
N1 H22 1.032468
N1 H2 1.017302
C3 C6 1.541781
C3 C5 1.516260
C3 H4 1.091638
C5 H7 1.091409
C5 H9 1.091293
C5 H8 1.090529
C6 N11 1.337828
C6 O10 1.221121
N11 C13 1.465188
N11 H12 1.005443
C13 C16 1.538767
C13 C15 1.522455
C13 H14 1.089118
C15 H18 1.093785
C15 H17 1.090830
C15 H19 1.089169
C16 N23 1.374903
C16 O20 1.206327
N23 C25 1.448915
N23 H24 1.005627
C25 C27 1.529221
C25 C28 1.518164
C25 H26 1.093859
C27 H29 1.092425
C27 H31 1.089229
C27 H30 1.088388
C28 O33 1.389878
C28 O32 1.191052
O33 H34 0.969184

Total SCF energy

Value Units
Total Energy -819.33552273 Eh
Nuclear Repulsion 1254.44690513 Eh
Electronic Energy -2073.78242786 Eh
One Electron Energy -3589.78830984 Eh
Two Electron Energy 1516.00588198 Eh
Potential Energy -1634.56543387 Eh
Kinetic Energy 815.22991114 Eh
Virial Ratio 2.00503614
Dispersion correction -0.063634999 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.65026 7.10086 1.45059
y -9.64273 5.46916 -4.17358
z -3.52782 1.75357 -1.77425
μ [Debye] 12.10252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33552273 Eh
Final Single Point Energy -819.40368971
Nuclear Repulsion 1254.44690513 Eh
Zero point vibrational energy 0.29305674 Eh
Dispersion correction -0.063634999 Eh
Total enthalpy -819.09045822 Eh
Final Gibbs free energy -819.14849898 Eh

Report data Creative Commons License
This HTML file Creative Commons License