GENERAL INFO

Title: EPINEPHRINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286001
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C9H14NO3
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
O1 C5 1.413970
O1 H21 0.958552
O2 C10 1.343019
O2 H25 0.962175
O3 C12 1.354640
O3 H26 0.957715
N4 C7 1.493306
N4 C13 1.484226
N4 H19 1.024166
N4 H27 1.023165
C5 C7 1.526057
C5 C6 1.515549
C5 H14 1.094065
C6 C8 1.396322
C6 C9 1.385747
C7 H15 1.088858
C7 H16 1.087725
C8 C10 1.384092
C8 H17 1.083827
C9 C11 1.389403
C9 H18 1.083427
C10 C12 1.400917
C11 C12 1.381272
C11 H20 1.083630
C13 H23 1.086705
C13 H24 1.086672
C13 H22 1.086644

Total SCF energy

Value Units
Total Energy -631.65676141 Eh
Nuclear Repulsion 826.38326088 Eh
Electronic Energy -1458.04002228 Eh
One Electron Energy -2484.83451590 Eh
Two Electron Energy 1026.79449361 Eh
Potential Energy -1260.17844938 Eh
Kinetic Energy 628.52168798 Eh
Virial Ratio 2.00498801
Dispersion correction -0.010613415 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -13.72177 11.13727 -2.58450
y 0.49751 -0.30883 0.18868
z -4.79029 3.48027 -1.31002
μ [Debye] 7.38057

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -631.65676141 Eh
Final Single Point Energy -631.66916793
Nuclear Repulsion 826.38326088 Eh
Zero point vibrational energy 0.23388791 Eh
Dispersion correction -0.010613415 Eh
Total enthalpy -631.42131511 Eh
Final Gibbs free energy -631.47341624 Eh

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