GENERAL INFO

Title: 2AminoEthylPhos
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286204
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C2H9NO3P
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 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
C1 C4 1.528568
C1 N7 1.502674
C1 H2 1.088927
C1 H3 1.087598
C4 P10 1.805084
C4 H5 1.092358
C4 H6 1.089437
N7 H14 1.063233
N7 H8 1.017408
N7 H9 1.016604
P10 O13 1.570442
P10 O11 1.569766
P10 O12 1.482106
O11 H15 0.961751
O13 H16 0.961376

Total SCF energy

Value Units
Total Energy -703.36398290 Eh
Nuclear Repulsion 451.84105136 Eh
Electronic Energy -1155.20503426 Eh
One Electron Energy -1852.59998383 Eh
Two Electron Energy 697.39494957 Eh
Potential Energy -1404.19114741 Eh
Kinetic Energy 700.82716450 Eh
Virial Ratio 2.00361975
Dispersion correction -0.004986728 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.90187 6.47180 -2.43007
y 1.53499 -1.62547 -0.09048
z 1.51997 -1.16392 0.35605
μ [Debye] 6.24694

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -703.3639829 Eh
Final Single Point Energy -703.37164823
Nuclear Repulsion 451.84105136 Eh
Zero point vibrational energy 0.13451121 Eh
Dispersion correction -0.004986728 Eh
Total enthalpy -703.22775531 Eh
Final Gibbs free energy -703.26945251 Eh

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