GENERAL INFO

Title: /AAA AAA-H_ct_023_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304257
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 1.510011
N1 H22 1.042635
N1 H2 1.019712
N1 H21 1.017727
C3 C6 1.537586
C3 C5 1.519027
C3 H4 1.092656
C5 H9 1.092276
C5 H7 1.088792
C5 H8 1.087509
C6 N11 1.379020
C6 O10 1.206764
N11 C13 1.452697
N11 H12 1.011142
C13 C16 1.535311
C13 C15 1.530277
C13 H14 1.098373
C15 H18 1.091583
C15 H17 1.090356
C15 H19 1.089523
C16 N23 1.350754
C16 O20 1.218014
N23 C25 1.452346
N23 H24 1.004606
C25 C27 1.530546
C25 C28 1.526977
C25 H26 1.093917
C27 H31 1.089763
C27 H30 1.088260
C27 H29 1.087975
C28 O33 1.322542
C28 O32 1.215330
O33 H34 0.967457

Total SCF energy

Value Units
Total Energy -819.33922616 Eh
Nuclear Repulsion 1270.27837008 Eh
Electronic Energy -2089.61759624 Eh
One Electron Energy -3621.73015458 Eh
Two Electron Energy 1532.11255834 Eh
Potential Energy -1634.58231289 Eh
Kinetic Energy 815.24308673 Eh
Virial Ratio 2.00502444
Dispersion correction -0.065557842 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.70383 -0.14518 -0.84901
y -3.14738 3.52086 0.37348
z -2.45330 -0.31994 -2.77324
μ [Debye] 7.43281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33922616 Eh
Final Single Point Energy -819.40871626
Nuclear Repulsion 1270.27837008 Eh
Zero point vibrational energy 0.29403024 Eh
Dispersion correction -0.065557842 Eh
Total enthalpy -819.09534027 Eh
Final Gibbs free energy -819.15263692 Eh

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