GENERAL INFO

Title: 2AMINOETHYLPHOS_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286206
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 1.524353
C1 N7 1.509793
C1 H3 1.087724
C1 H2 1.087217
C4 P10 1.808478
C4 H5 1.090728
C4 H6 1.090686
N7 H14 1.025032
N7 H8 1.021209
N7 H9 1.018257
P10 O13 1.605441
P10 O11 1.603629
P10 O12 1.449225
O11 H15 0.962270
O13 H16 0.962224

Total SCF energy

Value Units
Total Energy -703.34673523 Eh
Nuclear Repulsion 453.51769484 Eh
Electronic Energy -1156.86443007 Eh
One Electron Energy -1855.85022199 Eh
Two Electron Energy 698.98579191 Eh
Potential Energy -1404.16038038 Eh
Kinetic Energy 700.81364515 Eh
Virial Ratio 2.00361450
Dispersion correction -0.005312626 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.19490 -6.56168 3.63322
y 0.39255 -1.41798 -1.02543
z -0.33223 0.45671 0.12448
μ [Debye] 9.60089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -703.34673523 Eh
Final Single Point Energy -703.35493653
Nuclear Repulsion 453.51769484 Eh
Zero point vibrational energy 0.13497901 Eh
Dispersion correction -0.005312626 Eh
Total enthalpy -703.21009971 Eh
Final Gibbs free energy -703.25289578 Eh

Report data Creative Commons License
This HTML file Creative Commons License