GENERAL INFO

Title: /AAA AAA-H_ct_009_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304271
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 1.505824
N1 H21 1.034495
N1 H2 1.024050
N1 H22 1.017542
C3 C6 1.544183
C3 C5 1.513089
C3 H4 1.091106
C5 H9 1.092442
C5 H8 1.088474
C5 H7 1.087011
C6 N11 1.360535
C6 O10 1.218178
N11 C13 1.462750
N11 H12 1.010600
C13 C16 1.538042
C13 C15 1.533359
C13 H14 1.093040
C15 H19 1.090676
C15 H17 1.089467
C15 H18 1.086333
C16 N23 1.333022
C16 O20 1.233241
N23 C25 1.459976
N23 H24 1.006893
C25 C27 1.530708
C25 C28 1.520418
C25 H26 1.088912
C27 H29 1.091502
C27 H31 1.089812
C27 H30 1.089673
C28 O33 1.350837
C28 O32 1.195329
O33 H34 0.966993

Total SCF energy

Value Units
Total Energy -819.33977663 Eh
Nuclear Repulsion 1215.57151781 Eh
Electronic Energy -2034.91129444 Eh
One Electron Energy -3512.51679484 Eh
Two Electron Energy 1477.60550039 Eh
Potential Energy -1634.58316688 Eh
Kinetic Energy 815.24339025 Eh
Virial Ratio 2.00502474
Dispersion correction -0.062975563 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 5.14328 -3.27594 1.86734
y 0.50074 0.14308 0.64382
z 4.13705 -3.23700 0.90005
μ [Debye] 5.51726

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33977663 Eh
Final Single Point Energy -819.40642802
Nuclear Repulsion 1215.57151781 Eh
Zero point vibrational energy 0.29444444 Eh
Dispersion correction -0.062975563 Eh
Total enthalpy -819.09184808 Eh
Final Gibbs free energy -819.15003051 Eh

Report data Creative Commons License
This HTML file Creative Commons License