GENERAL INFO

Title: SP_prod2-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337857
Program: Orca 6.0.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C9H10N
Calculation type: Single point
Method: DFT ( wB97X-D3 )

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 1.151400
C1 C10 1.415178
N2 C3 1.441129
C3 H5 1.092769
C3 H4 1.092823
C3 C6 1.524608
C6 H9 1.091615
C6 H8 1.091572
C6 H7 1.091861
C10 C11 1.406697
C10 C12 1.406761
C11 H14 1.084537
C11 C13 1.386014
C12 H16 1.084471
C12 C15 1.386106
C13 H18 1.083811
C13 C17 1.396182
C15 H19 1.083904
C15 C17 1.396200
C17 H20 1.084854

Total SCF energy

Value Units
Total Energy -403.48699928150023 Eh
Nuclear Repulsion 450.09931687877065 Eh
Electronic Energy -853.58633479672642 Eh
One Electron Energy -1422.52164963540372 Eh
Two Electron Energy 568.93531483867730 Eh
Potential Energy -804.89739248259423 Eh
Kinetic Energy 401.41039320109400 Eh
Virial Ratio 2.00517327432368
Dispersion correction -0.004819430 Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -403.48699928 Eh
Final Single Point Energy -403.49181871
Nuclear Repulsion 450.09931688 Eh
Dispersion correction -0.004819430 Eh

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