GENERAL INFO

Title: /AAA AAA-H_tc_043_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304203
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 1.518580
N1 H22 1.034068
N1 H21 1.020344
N1 H2 1.019940
C3 C6 1.539685
C3 C5 1.519074
C3 H4 1.088562
C5 H9 1.092085
C5 H7 1.091016
C5 H8 1.089763
C6 N11 1.349875
C6 O10 1.210942
N11 C13 1.461218
N11 H12 1.007315
C13 C16 1.529302
C13 C15 1.529212
C13 H14 1.091529
C15 H19 1.090004
C15 H17 1.089047
C15 H18 1.088316
C16 N23 1.398959
C16 O20 1.207154
N23 C25 1.459419
N23 H24 1.010617
C25 C27 1.531357
C25 C28 1.525692
C25 H26 1.090666
C27 H30 1.090448
C27 H31 1.089362
C27 H29 1.088560
C28 O33 1.319268
C28 O32 1.221069
O33 H34 0.967957

Total SCF energy

Value Units
Total Energy -819.32310840 Eh
Nuclear Repulsion 1247.35764862 Eh
Electronic Energy -2066.68075702 Eh
One Electron Energy -3575.52900004 Eh
Two Electron Energy 1508.84824302 Eh
Potential Energy -1634.54272944 Eh
Kinetic Energy 815.21962104 Eh
Virial Ratio 2.00503360
Dispersion correction -0.064362318 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -5.58984 3.84131 -1.74853
y 3.54358 0.56121 4.10479
z -8.02720 8.34167 0.31447
μ [Debye] 11.36885

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.3231084 Eh
Final Single Point Energy -819.39142033
Nuclear Repulsion 1247.35764862 Eh
Zero point vibrational energy 0.2943508 Eh
Dispersion correction -0.064362318 Eh
Total enthalpy -819.07667826 Eh
Final Gibbs free energy -819.13506208 Eh

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