GENERAL INFO

Title: Aminocarb_0c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285445
Program: Orca 5.0.3 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C11H17N2O2
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 N2 1.448630
C1 H16 1.089968
C1 H18 1.088886
C1 H17 1.086370
N2 C3 1.337195
N2 H19 1.003576
C3 O5 1.391339
C3 O4 1.200353
O5 C6 1.359421
C6 C7 1.388243
C6 C15 1.386605
C7 C8 1.378928
C7 H20 1.077961
C8 C9 1.386164
C8 H21 1.085604
C9 N10 1.485392
C9 C13 1.393849
N10 C11 1.495381
N10 C12 1.494592
N10 H32 1.017836
C11 H23 1.087674
C11 H22 1.086249
C11 H24 1.084269
C12 H27 1.087529
C12 H25 1.086441
C12 H26 1.083582
C13 C14 1.507464
C13 C15 1.389838
C14 H28 1.091348
C14 H30 1.088471
C14 H29 1.087317
C15 H31 1.082164

Total SCF energy

Value Units
Total Energy -689.21098910 Eh
Nuclear Repulsion 999.46975858 Eh
Electronic Energy -1688.68074768 Eh
One Electron Energy -2903.14551137 Eh
Two Electron Energy 1214.46476368 Eh
Potential Energy -1374.85118828 Eh
Kinetic Energy 685.64019917 Eh
Virial Ratio 2.00520796
Dispersion correction -0.012508665 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 14.93698 -10.76502 4.17196
y 1.90249 -1.94587 -0.04338
z 0.83552 -1.26071 -0.42519
μ [Debye] 10.65977

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -689.2109891 Eh
Final Single Point Energy -689.22558921
Nuclear Repulsion 999.46975858 Eh
Zero point vibrational energy 0.27811281 Eh
Dispersion correction -0.012508665 Eh
Total enthalpy -688.93047584 Eh
Final Gibbs free energy -688.98952144 Eh

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