GENERAL INFO

Title: /AAA AAA-H_tt_008_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304185
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 1.504893
N1 H2 1.061043
N1 H21 1.017988
N1 H22 1.017237
C3 C6 1.546210
C3 C5 1.521929
C3 H4 1.089956
C5 H7 1.092440
C5 H9 1.091142
C5 H8 1.089494
C6 N11 1.320797
C6 O10 1.231620
N11 C13 1.457970
N11 H12 1.013653
C13 C16 1.532376
C13 C15 1.529169
C13 H14 1.092217
C15 H18 1.091166
C15 H19 1.090373
C15 H17 1.089623
C16 N23 1.334416
C16 O20 1.232183
N23 C25 1.474835
N23 H24 1.006071
C25 C28 1.540096
C25 C27 1.527288
C25 H26 1.088006
C27 H31 1.090862
C27 H30 1.090432
C27 H29 1.088673
C28 O33 1.338139
C28 O32 1.196499
O33 H34 0.973661

Total SCF energy

Value Units
Total Energy -819.34413246 Eh
Nuclear Repulsion 1179.89896383 Eh
Electronic Energy -1999.24309629 Eh
One Electron Energy -3441.60441116 Eh
Two Electron Energy 1442.36131488 Eh
Potential Energy -1634.56221047 Eh
Kinetic Energy 815.21807801 Eh
Virial Ratio 2.00506129
Dispersion correction -0.060580797 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 11.04981 -4.36197 6.68783
y -2.48329 1.23803 -1.24526
z -9.31401 6.67181 -2.64220
μ [Debye] 18.54973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34413246 Eh
Final Single Point Energy -819.40914504
Nuclear Repulsion 1179.89896383 Eh
Zero point vibrational energy 0.29335767 Eh
Dispersion correction -0.060580797 Eh
Total enthalpy -819.096108 Eh
Final Gibbs free energy -819.15445502 Eh

Report data Creative Commons License
This HTML file Creative Commons License