GENERAL INFO

Title: /AAA AAA-H_cc_036_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304293
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 1.500774
N1 H22 1.046282
N1 H21 1.021241
N1 H2 1.017256
C3 C6 1.542833
C3 C5 1.522327
C3 H4 1.086209
C5 H7 1.091673
C5 H9 1.091589
C5 H8 1.088772
C6 N11 1.332093
C6 O10 1.227269
N11 C13 1.467403
N11 H12 1.012862
C13 C16 1.545565
C13 C15 1.521128
C13 H14 1.090083
C15 H17 1.090745
C15 H19 1.089614
C15 H18 1.088905
C16 N23 1.366675
C16 O20 1.208063
N23 C25 1.441730
N23 H24 1.010086
C25 C27 1.531985
C25 C28 1.525272
C25 H26 1.090439
C27 H29 1.091631
C27 H30 1.089850
C27 H31 1.089403
C28 O33 1.371432
C28 O32 1.191958
O33 H34 0.968992

Total SCF energy

Value Units
Total Energy -819.33137415 Eh
Nuclear Repulsion 1268.80945706 Eh
Electronic Energy -2088.14083122 Eh
One Electron Energy -3617.84689634 Eh
Two Electron Energy 1529.70606513 Eh
Potential Energy -1634.55358178 Eh
Kinetic Energy 815.22220763 Eh
Virial Ratio 2.00504055
Dispersion correction -0.065733392 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.78897 -5.75398 3.03499
y -0.50431 -2.12005 -2.62436
z 12.00341 -9.27377 2.72964
μ [Debye] 12.33475

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33137415 Eh
Final Single Point Energy -819.40137726
Nuclear Repulsion 1268.80945706 Eh
Zero point vibrational energy 0.29337264 Eh
Dispersion correction -0.065733392 Eh
Total enthalpy -819.08786452 Eh
Final Gibbs free energy -819.14582443 Eh

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