GENERAL INFO

Title: /AAA AAA-H_cc_030_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304298
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 1.509550
N1 H2 1.041608
N1 H22 1.018653
N1 H21 1.018034
C3 C6 1.539064
C3 C5 1.523577
C3 H4 1.086292
C5 H7 1.092222
C5 H9 1.091413
C5 H8 1.085822
C6 N11 1.342907
C6 O10 1.225875
N11 C13 1.471953
N11 H12 1.009911
C13 C16 1.538259
C13 C15 1.522565
C13 H14 1.089264
C15 H17 1.090580
C15 H19 1.090048
C15 H18 1.088947
C16 N23 1.353860
C16 O20 1.218598
N23 C25 1.447965
N23 H24 1.009597
C25 C27 1.530584
C25 C28 1.526882
C25 H26 1.090262
C27 H29 1.092221
C27 H30 1.089746
C27 H31 1.089016
C28 O33 1.340086
C28 O32 1.201649
O33 H34 0.967194

Total SCF energy

Value Units
Total Energy -819.34048284 Eh
Nuclear Repulsion 1253.66560582 Eh
Electronic Energy -2073.00608865 Eh
One Electron Energy -3589.18067331 Eh
Two Electron Energy 1516.17458466 Eh
Potential Energy -1634.58167494 Eh
Kinetic Energy 815.24119211 Eh
Virial Ratio 2.00502832
Dispersion correction -0.065387946 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 3.39292 -0.96287 2.43006
y 3.41151 -3.96175 -0.55024
z -3.08064 3.04027 -0.04037
μ [Debye] 6.33391

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34048284 Eh
Final Single Point Energy -819.40924233
Nuclear Repulsion 1253.66560582 Eh
Zero point vibrational energy 0.29392885 Eh
Dispersion correction -0.065387946 Eh
Total enthalpy -819.09521056 Eh
Final Gibbs free energy -819.15314265 Eh

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