GENERAL INFO

Title: Si_25_R_1_25_R_1_25_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488468
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C18H16N2Si
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.017923
N1 C2 1.363774
N1 Si8 1.780506
C2 C3 1.417022
C2 C7 1.416644
C3 C4 1.370041
C3 H23 1.083690
C4 C5 1.402287
C4 H24 1.080906
C5 H25 1.081822
C5 C6 1.397931
C6 C7 1.371965
C6 H26 1.080840
C7 H27 1.083755
Si8 N9 1.863023
N9 C16 1.376264
N9 C10 1.376876
C10 C15 1.418471
C10 C11 1.412447
C11 H28 1.084289
C11 C12 1.372758
C12 C13 1.401204
C12 H29 1.080967
C13 H30 1.081986
C13 C14 1.394698
C14 C15 1.374530
C14 H31 1.081054
C15 H32 1.082599
C16 C21 1.419602
C16 C17 1.416945
C17 C18 1.375838
C17 H33 1.082766
C18 H34 1.081098
C18 C19 1.395180
C19 H35 1.082052
C19 C20 1.398989
C20 C21 1.372554
C20 H36 1.081327
C21 H37 1.082626

Total SCF energy

Value Units
Total Energy -1091.78253029 Eh
Nuclear Repulsion 1614.28947931 Eh
Electronic Energy -2706.07200960 Eh
One Electron Energy -4654.58338578 Eh
Two Electron Energy 1948.51137618 Eh
Potential Energy -2176.82466046 Eh
Kinetic Energy 1085.04213017 Eh
Virial Ratio 2.00621211

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.05051 0.11938 0.06887
y 3.83393 -3.37662 0.45731
z 2.81179 -2.28965 0.52214
μ [Debye] 1.77290

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1091.78253029 Eh
Dispersion correction -0.02912234 Eh
Final Single Point Energy -1091.7577702 Eh
Nuclear Repulsion 1614.28947931 Eh

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