GENERAL INFO

Title: /AAA AAA-H_cc_040_OptFreq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304289
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 1.509923
N1 H2 1.043605
N1 H22 1.018525
N1 H21 1.017757
C3 C6 1.539087
C3 C5 1.524502
C3 H4 1.083911
C5 H7 1.092047
C5 H9 1.091803
C5 H8 1.086113
C6 N11 1.336792
C6 O10 1.229272
N11 C13 1.470351
N11 H12 1.011540
C13 C16 1.533499
C13 C15 1.524703
C13 H14 1.085613
C15 H17 1.091020
C15 H19 1.090506
C15 H18 1.088314
C16 N23 1.353291
C16 O20 1.221273
N23 C25 1.462414
N23 H24 1.009867
C25 C28 1.531314
C25 C27 1.521399
C25 H26 1.089783
C27 H29 1.090466
C27 H31 1.090393
C27 H30 1.089699
C28 O33 1.333331
C28 O32 1.206726
O33 H34 0.967453

Total SCF energy

Value Units
Total Energy -819.34343288 Eh
Nuclear Repulsion 1240.04778010 Eh
Electronic Energy -2059.39121298 Eh
One Electron Energy -3561.84010726 Eh
Two Electron Energy 1502.44889428 Eh
Potential Energy -1635.27843555 Eh
Kinetic Energy 815.93500267 Eh
Virial Ratio 2.00417733
Dispersion correction -0.063375676 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 4.63315 -1.81490 2.81825
y -6.84440 6.20344 -0.64096
z 3.11505 -2.61158 0.50347
μ [Debye] 7.45697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -819.34343288 Eh
Final Single Point Energy -819.40680885
Nuclear Repulsion 1240.0477801 Eh
Zero point vibrational energy 0.29415214 Eh
Dispersion correction -0.063375676 Eh
Total enthalpy -819.0939153 Eh
Final Gibbs free energy -819.15623918 Eh

Report data Creative Commons License
This HTML file Creative Commons License