GENERAL INFO

Title: /AAA AAA-H_tc_030_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304215
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 1.502990
N1 H2 1.054801
N1 H22 1.018576
N1 H21 1.017350
C3 C6 1.543384
C3 C5 1.521898
C3 H4 1.089265
C5 H7 1.092153
C5 H9 1.091403
C5 H8 1.089610
C6 N11 1.338217
C6 O10 1.223458
N11 C13 1.463101
N11 H12 1.007503
C13 C16 1.550567
C13 C15 1.533433
C13 H14 1.091318
C15 H17 1.089339
C15 H18 1.087705
C15 H19 1.087652
C16 N23 1.359808
C16 O20 1.219213
N23 C25 1.458847
N23 H24 1.009455
C25 C28 1.531305
C25 C27 1.528099
C25 H26 1.088349
C27 H29 1.092399
C27 H31 1.091178
C27 H30 1.089276
C28 O33 1.348409
C28 O32 1.195000
O33 H34 0.964284

Total SCF energy

Value Units
Total Energy -819.33497271 Eh
Nuclear Repulsion 1222.65147818 Eh
Electronic Energy -2041.98645090 Eh
One Electron Energy -3527.03275046 Eh
Two Electron Energy 1485.04629956 Eh
Potential Energy -1635.26133265 Eh
Kinetic Energy 815.92635993 Eh
Virial Ratio 2.00417760
Dispersion correction -0.063556573 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 9.18720 -3.95904 5.22816
y 1.51517 -0.46587 1.04931
z 1.80391 -2.85985 -1.05594
μ [Debye] 13.81713

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33497271 Eh
Final Single Point Energy -819.39852922
Nuclear Repulsion 1222.65147818 Eh
Zero point vibrational energy 0.29337029 Eh
Dispersion correction -0.063556573 Eh
Total enthalpy -819.08621383 Eh
Final Gibbs free energy -819.14904376 Eh

Report data Creative Commons License
This HTML file Creative Commons License