GENERAL INFO

Title: Si_24_R_1_24_R_1_24_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/488457
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H12N2Si
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 Si8 1.786426
N1 C2 1.359125
N1 H16 1.023060
C2 C3 1.425271
C2 C7 1.418487
C3 C4 1.369850
C3 H17 1.084156
C4 C5 1.399075
C4 H18 1.081037
C5 C6 1.409239
C5 H19 1.082321
C6 C7 1.366346
C6 H20 1.081031
C7 H21 1.081354
Si8 N9 1.785526
N9 C10 1.359806
N9 H22 1.023015
C10 C15 1.418505
C10 C11 1.424989
C11 H23 1.084167
C11 C12 1.369870
C12 C13 1.399011
C12 H24 1.081068
C13 H25 1.082307
C13 C14 1.409069
C14 H26 1.081085
C14 C15 1.366454
C15 H27 1.081109

Total SCF energy

Value Units
Total Energy -860.92693334 Eh
Nuclear Repulsion 975.78510776 Eh
Electronic Energy -1836.71204110 Eh
One Electron Energy -3079.62273159 Eh
Two Electron Energy 1242.91069049 Eh
Potential Energy -1720.05094819 Eh
Kinetic Energy 859.12401485 Eh
Virial Ratio 2.00209855
MP2 Energy -862.19855775 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -0.44110 0.43389 -0.00721
y 2.88009 -2.91836 -0.03827
z -6.08269 6.15707 0.07438
μ [Debye] 0.21340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -860.92693334 Eh
Dispersion correction -0.02434446 Eh
Final Single Point Energy -862.22290221 Eh
Nuclear Repulsion 975.78510776 Eh
MP2 Energy -862.19855775 Eh

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