GENERAL INFO

Title: 2AMINOETHYLPHOS_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286205
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 N7 1.513903
C1 C4 1.513582
C1 H3 1.088462
C1 H2 1.088456
C4 P10 1.816127
C4 H6 1.092372
C4 H5 1.092370
N7 H14 1.020169
N7 H8 1.020166
N7 H9 1.019931
P10 O13 1.588652
P10 O11 1.588641
P10 O12 1.453039
O11 H15 0.961370
O13 H16 0.961369

Total SCF energy

Value Units
Total Energy -703.34069865 Eh
Nuclear Repulsion 438.13974331 Eh
Electronic Energy -1141.48044197 Eh
One Electron Energy -1825.93359805 Eh
Two Electron Energy 684.45315609 Eh
Potential Energy -1404.15870764 Eh
Kinetic Energy 700.81800898 Eh
Virial Ratio 2.00359964
Dispersion correction -0.004815633 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 12.45247 -7.44783 5.00463
y 0.00106 -0.00079 0.00027
z 0.22113 0.20747 0.42860
μ [Debye] 12.76733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -703.34069865 Eh
Final Single Point Energy -703.34836397
Nuclear Repulsion 438.13974331 Eh
Zero point vibrational energy 0.13435814 Eh
Dispersion correction -0.004815633 Eh
Total enthalpy -703.20364838 Eh
Final Gibbs free energy -703.24784849 Eh

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