GENERAL INFO

Title: /AAA AAA-H_tc_048_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304198
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 1.504704
N1 H2 1.057565
N1 H21 1.017639
N1 H22 1.017578
C3 C6 1.541219
C3 C5 1.523691
C3 H4 1.089598
C5 H7 1.091696
C5 H9 1.091460
C5 H8 1.088747
C6 N11 1.328584
C6 O10 1.228493
N11 C13 1.461673
N11 H12 1.007466
C13 C16 1.539456
C13 C15 1.526412
C13 H14 1.087021
C15 H18 1.092829
C15 H17 1.090008
C15 H19 1.087582
C16 N23 1.355445
C16 O20 1.219599
N23 C25 1.465403
N23 H24 1.008395
C25 C28 1.529350
C25 C27 1.522591
C25 H26 1.091077
C27 H31 1.090453
C27 H30 1.090221
C27 H29 1.088320
C28 O33 1.341415
C28 O32 1.201565
O33 H34 0.966982

Total SCF energy

Value Units
Total Energy -819.34107640 Eh
Nuclear Repulsion 1237.36953056 Eh
Electronic Energy -2056.71060696 Eh
One Electron Energy -3557.24080117 Eh
Two Electron Energy 1500.53019421 Eh
Potential Energy -1634.57357548 Eh
Kinetic Energy 815.23249908 Eh
Virial Ratio 2.00503976
Dispersion correction -0.063827276 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -11.64112 6.90035 -4.74077
y 0.05453 0.41290 0.46743
z 0.05199 0.50246 0.55445
μ [Debye] 12.19025

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.3410764 Eh
Final Single Point Energy -819.40883789
Nuclear Repulsion 1237.36953056 Eh
Zero point vibrational energy 0.29340102 Eh
Dispersion correction -0.063827276 Eh
Total enthalpy -819.09591802 Eh
Final Gibbs free energy -819.15416434 Eh

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