GENERAL INFO

Title: Si_17_R_1_17_R_1_17_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488361
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2Si
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 Si6 1.630675
N1 C2 1.497140
N1 H12 1.015748
C2 C4 1.519745
C2 C3 1.524434
C2 C5 1.527404
C3 H15 1.089799
C3 H13 1.089427
C3 H14 1.089558
C4 H16 1.092296
C4 H17 1.089641
C4 H18 1.089537
C5 H20 1.093994
C5 H21 1.165265
C5 H19 1.093370
Si6 N7 1.630128
N7 C8 1.498317
N7 H22 1.015608
C8 C10 1.527896
C8 C11 1.523855
C8 C9 1.519642
C9 H23 1.089501
C9 H25 1.089624
C9 H24 1.092363
C10 H26 1.095788
C10 H27 1.094154
C10 H28 1.156156
C11 H29 1.089785
C11 H30 1.089603
C11 H31 1.089901

Total SCF energy

Value Units
Total Energy -713.69139608 Eh
Nuclear Repulsion 784.31994138 Eh
Electronic Energy -1498.01133746 Eh
One Electron Energy -2501.30366613 Eh
Two Electron Energy 1003.29232867 Eh
Potential Energy -1425.87381578 Eh
Kinetic Energy 712.18241970 Eh
Virial Ratio 2.00211881
MP2 Energy -714.69741455 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.23303 -0.23866 -0.00563
y 1.53809 -1.49308 0.04501
z 4.39490 -4.18497 0.20993
μ [Debye] 0.54591

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -713.69139608 Eh
Dispersion correction -0.02169852 Eh
Final Single Point Energy -714.71911307 Eh
Nuclear Repulsion 784.31994138 Eh
MP2 Energy -714.69741455 Eh

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