GENERAL INFO

Title: /AAA AAA-H_tt_030_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304165
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 1.503778
N1 H21 1.063367
N1 H22 1.017713
N1 H2 1.017506
C3 C6 1.546787
C3 C5 1.522280
C3 H4 1.089924
C5 H7 1.092416
C5 H9 1.091174
C5 H8 1.089532
C6 N11 1.328781
C6 O10 1.227175
N11 C13 1.469518
N11 H12 1.007413
C13 C16 1.533235
C13 C15 1.524609
C13 H14 1.089911
C15 H18 1.092519
C15 H17 1.091626
C15 H19 1.088324
C16 N23 1.368615
C16 O20 1.208163
N23 C25 1.459390
N23 H24 1.005516
C25 C28 1.531958
C25 C27 1.525960
C25 H26 1.094547
C27 H31 1.090585
C27 H30 1.088702
C27 H29 1.086806
C28 O33 1.336437
C28 O32 1.203277
O33 H34 0.966701

Total SCF energy

Value Units
Total Energy -819.33814784 Eh
Nuclear Repulsion 1214.18108066 Eh
Electronic Energy -2033.51922850 Eh
One Electron Energy -3511.04603398 Eh
Two Electron Energy 1477.52680548 Eh
Potential Energy -1634.56781053 Eh
Kinetic Energy 815.22966269 Eh
Virial Ratio 2.00503967
Dispersion correction -0.061634854 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 8.88165 -4.57813 4.30351
y -11.44286 6.52130 -4.92157
z -3.02484 0.95926 -2.06559
μ [Debye] 17.42730

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33814784 Eh
Final Single Point Energy -819.40360158
Nuclear Repulsion 1214.18108066 Eh
Zero point vibrational energy 0.29264597 Eh
Dispersion correction -0.061634854 Eh
Total enthalpy -819.09135003 Eh
Final Gibbs free energy -819.14992757 Eh

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