GENERAL INFO

Title: Si_25_R_1_25_R_1_25_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488469
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C18H16N2Si
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
N1 H22 1.017922
N1 C2 1.363774
N1 Si8 1.780506
C2 C3 1.417023
C2 C7 1.416644
C3 C4 1.370040
C3 H23 1.083690
C4 C5 1.402288
C4 H24 1.080907
C5 H25 1.081821
C5 C6 1.397931
C6 C7 1.371964
C6 H26 1.080841
C7 H27 1.083755
Si8 N9 1.863022
N9 C16 1.376263
N9 C10 1.376876
C10 C15 1.418471
C10 C11 1.412447
C11 H28 1.084290
C11 C12 1.372757
C12 C13 1.401204
C12 H29 1.080967
C13 H30 1.081987
C13 C14 1.394698
C14 C15 1.374531
C14 H31 1.081053
C15 H32 1.082599
C16 C21 1.419602
C16 C17 1.416946
C17 C18 1.375838
C17 H33 1.082766
C18 H34 1.081098
C18 C19 1.395179
C19 H35 1.082053
C19 C20 1.398989
C20 C21 1.372554
C20 H36 1.081328
C21 H37 1.082625

Total SCF energy

Value Units
Total Energy -1091.32915541 Eh
Nuclear Repulsion 1614.32885457 Eh
Electronic Energy -2705.65800998 Eh
One Electron Energy -4655.35447525 Eh
Two Electron Energy 1949.69646527 Eh
Potential Energy -2180.23173171 Eh
Kinetic Energy 1088.90257630 Eh
Virial Ratio 2.00222846
MP2 Energy -1093.09583498 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.05051 -0.31828 -0.36879
y 3.83393 -3.35712 0.47681
z 2.81179 -2.39156 0.42023
μ [Debye] 1.86774

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1091.32915541 Eh
Dispersion correction -0.03668631 Eh
Final Single Point Energy -1093.13252129 Eh
Nuclear Repulsion 1614.32885457 Eh
MP2 Energy -1093.09583498 Eh

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