GENERAL INFO

Title: /AAA AAA-H_tt_007_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304186
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 1.511961
N1 H2 1.040119
N1 H22 1.026750
N1 H21 1.017539
C3 C6 1.537305
C3 C5 1.515501
C3 H4 1.089227
C5 H9 1.092672
C5 H7 1.091330
C5 H8 1.090407
C6 N11 1.359710
C6 O10 1.212628
N11 C13 1.461028
N11 H12 1.007003
C13 C16 1.542095
C13 C15 1.522710
C13 H14 1.089575
C15 H18 1.092226
C15 H19 1.090191
C15 H17 1.089972
C16 N23 1.336771
C16 O20 1.232846
N23 C25 1.455224
N23 H24 1.005689
C25 C27 1.532384
C25 C28 1.528527
C25 H26 1.092106
C27 H31 1.089827
C27 H30 1.088452
C27 H29 1.088130
C28 O33 1.333595
C28 O32 1.206819
O33 H34 0.966560

Total SCF energy

Value Units
Total Energy -819.35611647 Eh
Nuclear Repulsion 1270.66897847 Eh
Electronic Energy -2090.02509494 Eh
One Electron Energy -3622.98361945 Eh
Two Electron Energy 1532.95852451 Eh
Potential Energy -1634.62260157 Eh
Kinetic Energy 815.26648509 Eh
Virial Ratio 2.00501631
Dispersion correction -0.065198802 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.03224 8.43810 0.40586
y -7.08345 5.47377 -1.60967
z -0.81590 0.79310 -0.02281
μ [Debye] 4.21991

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.35611647 Eh
Final Single Point Energy -819.4256052
Nuclear Repulsion 1270.66897847 Eh
Zero point vibrational energy 0.29445688 Eh
Dispersion correction -0.065198802 Eh
Total enthalpy -819.11147228 Eh
Final Gibbs free energy -819.16880586 Eh

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