GENERAL INFO

Title: /AAA AAA-H_tc_025_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304219
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 1.503806
N1 H21 1.065381
N1 H22 1.017491
N1 H2 1.016493
C3 C6 1.545253
C3 C5 1.522714
C3 H4 1.089818
C5 H7 1.092390
C5 H9 1.091388
C5 H8 1.089713
C6 N11 1.327872
C6 O10 1.228345
N11 C13 1.462621
N11 H12 1.010874
C13 C16 1.546058
C13 C15 1.518003
C13 H14 1.090279
C15 H17 1.090318
C15 H19 1.089238
C15 H18 1.089135
C16 N23 1.374730
C16 O20 1.215000
N23 C25 1.457096
N23 H24 1.009613
C25 C27 1.534742
C25 C28 1.532189
C25 H26 1.096052
C27 H30 1.093710
C27 H31 1.088981
C27 H29 1.087050
C28 O33 1.333420
C28 O32 1.204504
O33 H34 0.963026

Total SCF energy

Value Units
Total Energy -819.32794099 Eh
Nuclear Repulsion 1240.42203211 Eh
Electronic Energy -2059.74997310 Eh
One Electron Energy -3562.94689659 Eh
Two Electron Energy 1503.19692350 Eh
Potential Energy -1634.55472004 Eh
Kinetic Energy 815.22677906 Eh
Virial Ratio 2.00503070
Dispersion correction -0.064264793 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 0.71212 1.85128 2.56340
y -0.95786 0.07795 -0.87991
z -2.31512 2.18549 -0.12962
μ [Debye] 6.89669

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.32794099 Eh
Final Single Point Energy -819.39613019
Nuclear Repulsion 1240.42203211 Eh
Zero point vibrational energy 0.29366627 Eh
Dispersion correction -0.064264793 Eh
Total enthalpy -819.08333146 Eh
Final Gibbs free energy -819.14105443 Eh

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