GENERAL INFO

Title: /AAA AAA-H_tc_020_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304224
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 1.513572
N1 H21 1.050954
N1 H22 1.022445
N1 H2 1.017684
C3 C6 1.543597
C3 C5 1.513420
C3 H4 1.090307
C5 H9 1.091797
C5 H7 1.090765
C5 H8 1.090150
C6 N11 1.365592
C6 O10 1.208869
N11 C13 1.472182
N11 H12 1.008227
C13 C16 1.538919
C13 C15 1.527923
C13 H14 1.087661
C15 H17 1.088861
C15 H19 1.086418
C15 H18 1.085989
C16 N23 1.340513
C16 O20 1.239142
N23 C25 1.459830
N23 H24 1.008930
C25 C27 1.531837
C25 C28 1.526596
C25 H26 1.093121
C27 H29 1.090314
C27 H31 1.090260
C27 H30 1.088140
C28 O33 1.338943
C28 O32 1.198831
O33 H34 0.967139

Total SCF energy

Value Units
Total Energy -819.33619389 Eh
Nuclear Repulsion 1223.03861172 Eh
Electronic Energy -2042.37480561 Eh
One Electron Energy -3528.00157787 Eh
Two Electron Energy 1485.62677227 Eh
Potential Energy -1634.57963653 Eh
Kinetic Energy 815.24344264 Eh
Virial Ratio 2.00502028
Dispersion correction -0.063839549 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -10.18934 8.00272 -2.18662
y 3.98563 -1.53621 2.44943
z 5.54339 -4.68302 0.86037
μ [Debye] 8.62762

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.33619389 Eh
Final Single Point Energy -819.40358941
Nuclear Repulsion 1223.03861172 Eh
Zero point vibrational energy 0.29429848 Eh
Dispersion correction -0.063839549 Eh
Total enthalpy -819.08994719 Eh
Final Gibbs free energy -819.14778247 Eh

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