GENERAL INFO

Title: N_ETHYLANILINE
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285871
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C8H12N
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
N1 C3 1.510881
N1 C2 1.473713
N1 H21 1.019831
N1 H12 1.019829
C2 C4 1.381468
C2 C5 1.381462
C3 C6 1.511568
C3 H11 1.088612
C3 H10 1.088610
C4 C7 1.385967
C4 H13 1.084153
C5 C8 1.385970
C5 H14 1.084154
C6 H16 1.090947
C6 H15 1.090947
C6 H17 1.088550
C7 C9 1.387186
C7 H18 1.081385
C8 C9 1.387180
C8 H19 1.081384
C9 H20 1.081625

Total SCF energy

Value Units
Total Energy -366.62061003 Eh
Nuclear Repulsion 427.16073748 Eh
Electronic Energy -793.78134751 Eh
One Electron Energy -1327.97713947 Eh
Two Electron Energy 534.19579196 Eh
Potential Energy -731.19081171 Eh
Kinetic Energy 364.57020168 Eh
Virial Ratio 2.00562418
Dispersion correction -0.006185852 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -9.43238 7.64712 -1.78526
y -0.00007 -0.00058 -0.00065
z -0.67583 1.15186 0.47603
μ [Debye] 4.69633

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -366.62061003 Eh
Final Single Point Energy -366.62793754
Nuclear Repulsion 427.16073748 Eh
Zero point vibrational energy 0.19029965 Eh
Dispersion correction -0.006185852 Eh
Total enthalpy -366.42810664 Eh
Final Gibbs free energy -366.47082355 Eh

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