GENERAL INFO

Title: /AAA AAA-H_tc_036_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304210
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 1.503782
N1 H2 1.067326
N1 H21 1.017427
N1 H22 1.016839
C3 C6 1.547432
C3 C5 1.521400
C3 H4 1.089886
C5 H7 1.092466
C5 H9 1.091180
C5 H8 1.089432
C6 N11 1.317521
C6 O10 1.233425
N11 C13 1.461007
N11 H12 1.014182
C13 C16 1.531846
C13 C15 1.531315
C13 H14 1.087501
C15 H18 1.091026
C15 H19 1.089692
C15 H17 1.088441
C16 N23 1.352414
C16 O20 1.221948
N23 C25 1.464896
N23 H24 1.008634
C25 C28 1.529464
C25 C27 1.522934
C25 H26 1.091014
C27 H31 1.090383
C27 H29 1.090078
C27 H30 1.089385
C28 O33 1.340825
C28 O32 1.201109
O33 H34 0.966976

Total SCF energy

Value Units
Total Energy -819.34330202 Eh
Nuclear Repulsion 1208.85777195 Eh
Electronic Energy -2028.20107398 Eh
One Electron Energy -3500.05151071 Eh
Two Electron Energy 1471.85043674 Eh
Potential Energy -1634.56592287 Eh
Kinetic Energy 815.22262085 Eh
Virial Ratio 2.00505467
Dispersion correction -0.062081916 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.35745 -7.48996 4.86749
y 1.74381 -2.02015 -0.27634
z -3.33641 3.01220 -0.32421
μ [Debye] 12.41947

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34330202 Eh
Final Single Point Energy -819.40950586
Nuclear Repulsion 1208.85777195 Eh
Zero point vibrational energy 0.29303872 Eh
Dispersion correction -0.062081916 Eh
Total enthalpy -819.09708513 Eh
Final Gibbs free energy -819.15555008 Eh

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