GENERAL INFO

Title: /AAA AAA-H_tc_021_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304223
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 1.514264
N1 H2 1.043447
N1 H22 1.022900
N1 H21 1.017906
C3 C6 1.539150
C3 C5 1.514934
C3 H4 1.089608
C5 H7 1.092369
C5 H9 1.091338
C5 H8 1.090698
C6 N11 1.355494
C6 O10 1.213608
N11 C13 1.455615
N11 H12 1.006882
C13 C16 1.546206
C13 C15 1.526289
C13 H14 1.088935
C15 H18 1.092693
C15 H19 1.089694
C15 H17 1.088921
C16 N23 1.338773
C16 O20 1.235312
N23 C25 1.453480
N23 H24 1.010536
C25 C28 1.529713
C25 C27 1.527991
C25 H26 1.089350
C27 H29 1.092466
C27 H31 1.089872
C27 H30 1.088576
C28 O33 1.339030
C28 O32 1.199764
O33 H34 0.967002

Total SCF energy

Value Units
Total Energy -819.34941601 Eh
Nuclear Repulsion 1245.97862018 Eh
Electronic Energy -2065.32803619 Eh
One Electron Energy -3573.92266699 Eh
Two Electron Energy 1508.59463079 Eh
Potential Energy -1634.60446882 Eh
Kinetic Energy 815.25505281 Eh
Virial Ratio 2.00502219
Dispersion correction -0.064147886 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -6.03541 3.39386 -2.64155
y -9.26630 8.97683 -0.28947
z -1.55525 0.67036 -0.88489
μ [Debye] 7.11913

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34941601 Eh
Final Single Point Energy -819.41785793
Nuclear Repulsion 1245.97862018 Eh
Zero point vibrational energy 0.29432317 Eh
Dispersion correction -0.064147886 Eh
Total enthalpy -819.10365989 Eh
Final Gibbs free energy -819.16140097 Eh

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