GENERAL INFO

Title: /AAA AAA-H_ct_025_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304255
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 1.502637
N1 H21 1.028875
N1 H22 1.027047
N1 H2 1.018077
C3 C6 1.536462
C3 C5 1.519581
C3 H4 1.085277
C5 H9 1.091815
C5 H7 1.090481
C5 H8 1.090233
C6 N11 1.352507
C6 O10 1.215782
N11 C13 1.456731
N11 H12 1.011880
C13 C16 1.543045
C13 C15 1.523842
C13 H14 1.093011
C15 H18 1.092650
C15 H19 1.090572
C15 H17 1.089368
C16 N23 1.326817
C16 O20 1.243220
N23 C25 1.471279
N23 H24 1.006534
C25 C28 1.542723
C25 C27 1.516578
C25 H26 1.092667
C27 H29 1.091227
C27 H31 1.090963
C27 H30 1.088276
C28 O33 1.343465
C28 O32 1.192908
O33 H34 0.969011

Total SCF energy

Value Units
Total Energy -819.34525938 Eh
Nuclear Repulsion 1219.23841172 Eh
Electronic Energy -2038.58367111 Eh
One Electron Energy -3519.07674427 Eh
Two Electron Energy 1480.49307316 Eh
Potential Energy -1634.58889059 Eh
Kinetic Energy 815.24363120 Eh
Virial Ratio 2.00503117
Dispersion correction -0.062885730 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -7.76282 4.38433 -3.37849
y 7.39063 -6.85489 0.53574
z -10.05113 7.07041 -2.98072
μ [Debye] 11.53257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34525938 Eh
Final Single Point Energy -819.41229883
Nuclear Repulsion 1219.23841172 Eh
Zero point vibrational energy 0.29474502 Eh
Dispersion correction -0.062885730 Eh
Total enthalpy -819.0978937 Eh
Final Gibbs free energy -819.15551424 Eh

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